tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride

C52H73BCl3IN12O6 — CID 157100430

IUPACtert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride
SMILESCC(C)(C)OC(=O)NC1(c2ccc(I)cn2)CC1.Cl.Cl.Cl.Cn1cc(-c2ccc(C3(N)CC3)nc2)cn1.Cn1cc(-c2ccc(C3(NC(=O)OC(C)(C)C)CC3)nc2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H22N4O2.C13H17IN2O2.C12H14N4.C10H17BN2O2.3ClH/c1-16(2,3)23-15(22)20-17(7-8-17)14-6-5-12(9-18-14)13-10-19-21(4)11-13;1-12(2,3)18-11(17)16-13(6-7-13)10-5-4-9(14)8-15-10;1-16-8-10(7-15-16)9-2-3-11(14-6-9)12(13)4-5-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;;/h5-6,9-11H,7-8H2,1-4H3,(H,20,22);4-5,8H,6-7H2,1-3H3,(H,16,17);2-3,6-8H,4-5,13H2,1H3;6-7H,1-5H3;3*1H
InChIKeyNAOURVCNWHGJLK-UHFFFAOYSA-N
MW1206.31 g/mol
LogP9.61
Rot. Bonds8

About tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride

tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride (PubChem CID 157100430) has the molecular formula C52H73BCl3IN12O6 and a molecular weight of 1206.31 g/mol. Its IUPAC name is tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride
PubChem CID157100430
Molecular FormulaC52H73BCl3IN12O6
Molecular Weight1206.31 g/mol
Exact Mass1204.40
IUPAC Nametert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride
SMILESCC(C)(C)OC(=O)NC1(c2ccc(I)cn2)CC1.Cl.Cl.Cl.Cn1cc(-c2ccc(C3(N)CC3)nc2)cn1.Cn1cc(-c2ccc(C3(NC(=O)OC(C)(C)C)CC3)nc2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H22N4O2.C13H17IN2O2.C12H14N4.C10H17BN2O2.3ClH/c1-16(2,3)23-15(22)20-17(7-8-17)14-6-5-12(9-18-14)13-10-19-21(4)11-13;1-12(2,3)18-11(17)16-13(6-7-13)10-5-4-9(14)8-15-10;1-16-8-10(7-15-16)9-2-3-11(14-6-9)12(13)4-5-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;;/h5-6,9-11H,7-8H2,1-4H3,(H,20,22);4-5,8H,6-7H2,1-3H3,(H,16,17);2-3,6-8H,4-5,13H2,1H3;6-7H,1-5H3;3*1H
InChIKeyNAOURVCNWHGJLK-UHFFFAOYSA-N
XLogP9.61
TPSA213.27 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.31
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride with MolForge

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Related Compounds

Carbanide;carbon dioxide;deuteriomethane;2-(4,5-dimethyl-1-propan-2-ylpyrazol-3-yl)pyridine;ethane;3-ethyl-4,5-dimethyl-1-propan-2-ylpyrazole;3-iodo-4,5-dimethyl-1-propan-2-ylpyrazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(tungsten(2+))
CID 158221680
tert-butyl 4-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;1-(difluoromethyl)-4-iodopyrazole;[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7H-cyclopenta[b]pyridin-6-yl]boronic acid
CID 160165737
Carbanide;carbon dioxide;deuterium monohydride;2-(4,5-dimethyl-1-propan-2-ylpyrazol-3-yl)pyridine;ethane;3-ethyl-4,5-dimethyl-1-propan-2-ylpyrazole;3-iodo-4,5-dimethyl-1-propan-2-ylpyrazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(tungsten(2+))
CID 160864132
tert-butyl (3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-[2-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]ethyl]-5,6,7,8-tetrahydroquinoline;hydrochloride
CID 161542028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride?
The IUPAC name of tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride (CID 157100430) is tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride.
What is the SMILES notation for tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride?
The canonical SMILES for tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride is CC(C)(C)OC(=O)NC1(c2ccc(I)cn2)CC1.Cl.Cl.Cl.Cn1cc(-c2ccc(C3(N)CC3)nc2)cn1.Cn1cc(-c2ccc(C3(NC(=O)OC(C)(C)C)CC3)nc2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride?
The InChIKey is NAOURVCNWHGJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C13H17IN2O2.C12H14N4.C10H17BN2O2.3ClH/c1-16(2,3)23-15(22)20-17(7-8-17)14-6-5-12(9-18-14)13-10-19-21(4)11-13;1-12(2,3)18-11(17)16-13(6-7-13)10-5-4-9(14)8-15-10;1-16-8-10(7-15-16)9-2-3-11(14-6-9)12(13)4-5-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;;/h5-6,9-11H,7-8H2,1-4H3,(H,20,22);4-5,8H,6-7H2,1-3H3,(H,16,17);2-3,6-8H,4-5,13H2,1H3;6-7H,1-5H3;3*1H.
What are the key properties of tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride?
tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride has a molecular weight of 1206.31 g/mol, XLogP of 9.61, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropyl]carbamate;1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]cyclopropan-1-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trihydrochloride is sourced from PubChem (CID 157100430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).