tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane

C47H70Br2ClN13O5 — CID 162163609

IUPACtert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane
SMILESBrCCCCBr.CC(C)(C)OC(=O)N1CCc2[nH]nc(N)c2C1.CC(C)(C)OC(=O)N1CCc2[nH]nc(N3CCCC3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(N3CCCC3)c2C1
InChIInChI=1S/C17H20ClN5O.C15H24N4O2.C11H18N4O2.C4H8Br2/c18-12-4-3-5-13(10-12)19-17(24)23-9-6-15-14(11-23)16(21-20-15)22-7-1-2-8-22;1-15(2,3)21-14(20)19-9-6-12-11(10-19)13(17-16-12)18-7-4-5-8-18;1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8;5-3-1-2-4-6/h3-5,10H,1-2,6-9,11H2,(H,19,24)(H,20,21);4-10H2,1-3H3,(H,16,17);4-6H2,1-3H3,(H3,12,13,14);1-4H2
InChIKeyZMVBVQXQLUODIO-UHFFFAOYSA-N
MW1092.42 g/mol
LogP9.40
Rot. Bonds6

About tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane

tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane (PubChem CID 162163609) has the molecular formula C47H70Br2ClN13O5 and a molecular weight of 1092.42 g/mol. Its IUPAC name is tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane.

Molecular Properties

Compound Nametert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane
PubChem CID162163609
Molecular FormulaC47H70Br2ClN13O5
Molecular Weight1092.42 g/mol
Exact Mass1089.37
IUPAC Nametert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane
SMILESBrCCCCBr.CC(C)(C)OC(=O)N1CCc2[nH]nc(N)c2C1.CC(C)(C)OC(=O)N1CCc2[nH]nc(N3CCCC3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(N3CCCC3)c2C1
InChIInChI=1S/C17H20ClN5O.C15H24N4O2.C11H18N4O2.C4H8Br2/c18-12-4-3-5-13(10-12)19-17(24)23-9-6-15-14(11-23)16(21-20-15)22-7-1-2-8-22;1-15(2,3)21-14(20)19-9-6-12-11(10-19)13(17-16-12)18-7-4-5-8-18;1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8;5-3-1-2-4-6/h3-5,10H,1-2,6-9,11H2,(H,19,24)(H,20,21);4-10H2,1-3H3,(H,16,17);4-6H2,1-3H3,(H3,12,13,14);1-4H2
InChIKeyZMVBVQXQLUODIO-UHFFFAOYSA-N
XLogP9.40
TPSA209.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.42
LogP ≤ 59.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane with MolForge

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Related Compounds

N-(3-chlorophenyl)-3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435525
3-(3-bicyclo[3.1.0]hex-1(5)-enyl)-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121443459
[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate
CID 121435065
N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442798
N-(3-chlorophenyl)-3-pyrazol-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;3-pyrazol-1-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 158788522
N-(3-chlorophenyl)-3-(2-methylthiophen-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442811
N-(3-chlorophenyl)-3-(oxazinane-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 166635916
tert-butyl 3-pyrimidin-2-yl-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-chloropyrimidine;[5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-3-yl]boronic acid
CID 160886925
N-(3-chlorophenyl)-3-(2-fluoro-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435101
3-N-(azetidin-3-yloxy)-5-N-(3-chlorophenyl)-3-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 121437163
tert-butyl 3-(3-methoxycarbonylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121365292
N-(3-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46160236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane?
The IUPAC name of tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane (CID 162163609) is tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane.
What is the SMILES notation for tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane?
The canonical SMILES for tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane is BrCCCCBr.CC(C)(C)OC(=O)N1CCc2[nH]nc(N)c2C1.CC(C)(C)OC(=O)N1CCc2[nH]nc(N3CCCC3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(N3CCCC3)c2C1.
What is the InChIKey of tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane?
The InChIKey is ZMVBVQXQLUODIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O.C15H24N4O2.C11H18N4O2.C4H8Br2/c18-12-4-3-5-13(10-12)19-17(24)23-9-6-15-14(11-23)16(21-20-15)22-7-1-2-8-22;1-15(2,3)21-14(20)19-9-6-12-11(10-19)13(17-16-12)18-7-4-5-8-18;1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8;5-3-1-2-4-6/h3-5,10H,1-2,6-9,11H2,(H,19,24)(H,20,21);4-10H2,1-3H3,(H,16,17);4-6H2,1-3H3,(H3,12,13,14);1-4H2.
What are the key properties of tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane?
tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane has a molecular weight of 1092.42 g/mol, XLogP of 9.40, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyrrolidin-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1,4-dibromobutane is sourced from PubChem (CID 162163609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).