tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine

C37H43BrClN11O4 — CID 161204883

IUPACtert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine
SMILESCn1cc(Br)c(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1.Cn1ccc(-c2ccnc(Cl)c2)n1.Cn1ccc(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C14H17BrN4O2.C14H18N4O2.C9H8ClN3/c1-14(2,3)21-13(20)17-11-7-9(5-6-16-11)12-10(15)8-19(4)18-12;1-14(2,3)20-13(19)16-12-9-10(5-7-15-12)11-6-8-18(4)17-11;1-13-5-3-8(12-13)7-2-4-11-9(10)6-7/h5-8H,1-4H3,(H,16,17,20);5-9H,1-4H3,(H,15,16,19);2-6H,1H3
InChIKeyUVLSNUGURXFZDN-UHFFFAOYSA-N
MW821.18 g/mol
LogP8.56
Rot. Bonds5

About tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine

tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine (PubChem CID 161204883) has the molecular formula C37H43BrClN11O4 and a molecular weight of 821.18 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine.

Molecular Properties

Compound Nametert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine
PubChem CID161204883
Molecular FormulaC37H43BrClN11O4
Molecular Weight821.18 g/mol
Exact Mass819.24
IUPAC Nametert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine
SMILESCn1cc(Br)c(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1.Cn1ccc(-c2ccnc(Cl)c2)n1.Cn1ccc(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C14H17BrN4O2.C14H18N4O2.C9H8ClN3/c1-14(2,3)21-13(20)17-11-7-9(5-6-16-11)12-10(15)8-19(4)18-12;1-14(2,3)20-13(19)16-12-9-10(5-7-15-12)11-6-8-18(4)17-11;1-13-5-3-8(12-13)7-2-4-11-9(10)6-7/h5-8H,1-4H3,(H,16,17,20);5-9H,1-4H3,(H,15,16,19);2-6H,1H3
InChIKeyUVLSNUGURXFZDN-UHFFFAOYSA-N
XLogP8.56
TPSA168.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.18
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080653
{6-[7-bromo-2-(2,6-dichlorophenyl)-2H-pyrazolo[4,3-c]pyridin-4-ylamino]-pyrimidin-4-yl}-carbamic acid tert-butyl ester
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tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate
CID 90030048
tert-butyl N-[(5-bromo-3-methyl-2-pyridinyl)methyl]carbamate;tert-butyl N-[[3-methyl-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157473124
7-(3-amino-1-methylpyrazol-4-yl)-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine;tert-butyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate;tert-butyl N-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]carbamate
CID 157620777
4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine
CID 158410635
tert-butyl N-[(3R)-1-[2-amino-6-(1,5-dimethylpyrazol-4-yl)-4-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R)-pyrrolidin-3-yl]carbamate;4-chloro-6-(1,5-dimethylpyrazol-4-yl)pyridin-2-amine;6-(1,5-dimethylpyrazol-4-yl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine;methane;hydrochloride
CID 159662872
tert-butyl N-[3-[(5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl]carbamate;7-chloro-5-methyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 160405279
tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole
CID 161437363
tert-butyl N-[6-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]pyrimidin-4-yl]carbamate;tert-butyl N-[6-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 161889774
4-(4-bromopyrazol-1-yl)pyridin-2-amine;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;4-(4-propan-2-ylpyrazol-1-yl)pyridin-2-amine
CID 163439463
tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate;tert-butyl N-(4-fluoro-2-pyridinyl)carbamate;tert-butyl N-[4-(4-propan-2-ylpyrazol-1-yl)-2-pyridinyl]carbamate
CID 163954625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine?
The IUPAC name of tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine (CID 161204883) is tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine.
What is the SMILES notation for tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine?
The canonical SMILES for tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine is Cn1cc(Br)c(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1.Cn1ccc(-c2ccnc(Cl)c2)n1.Cn1ccc(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine?
The InChIKey is UVLSNUGURXFZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2.C14H18N4O2.C9H8ClN3/c1-14(2,3)21-13(20)17-11-7-9(5-6-16-11)12-10(15)8-19(4)18-12;1-14(2,3)20-13(19)16-12-9-10(5-7-15-12)11-6-8-18(4)17-11;1-13-5-3-8(12-13)7-2-4-11-9(10)6-7/h5-8H,1-4H3,(H,16,17,20);5-9H,1-4H3,(H,15,16,19);2-6H,1H3.
What are the key properties of tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine?
tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine has a molecular weight of 821.18 g/mol, XLogP of 8.56, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-bromo-1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]carbamate;2-chloro-4-(1-methylpyrazol-3-yl)pyridine is sourced from PubChem (CID 161204883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).