4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine

C29H30BrN11O2 — CID 158410635

IUPAC4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine
SMILESBrc1ccnc(-n2cccn2)c1.CC(C)(C)OC(=O)Nc1ccnc(-n2cccn2)c1.Nc1ccnc(-n2cccn2)c1
InChIInChI=1S/C13H16N4O2.C8H6BrN3.C8H8N4/c1-13(2,3)19-12(18)16-10-5-7-14-11(9-10)17-8-4-6-15-17;2*9-7-2-4-10-8(6-7)12-5-1-3-11-12/h4-9H,1-3H3,(H,14,16,18);1-6H;1-6H,(H2,9,10)
InChIKeyGZGOGHCRWANVIE-UHFFFAOYSA-N
MW644.54 g/mol
LogP5.49
Rot. Bonds4

About 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine

4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine (PubChem CID 158410635) has the molecular formula C29H30BrN11O2 and a molecular weight of 644.54 g/mol. Its IUPAC name is 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine.

Molecular Properties

Compound Name4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine
PubChem CID158410635
Molecular FormulaC29H30BrN11O2
Molecular Weight644.54 g/mol
Exact Mass643.18
IUPAC Name4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine
SMILESBrc1ccnc(-n2cccn2)c1.CC(C)(C)OC(=O)Nc1ccnc(-n2cccn2)c1.Nc1ccnc(-n2cccn2)c1
InChIInChI=1S/C13H16N4O2.C8H6BrN3.C8H8N4/c1-13(2,3)19-12(18)16-10-5-7-14-11(9-10)17-8-4-6-15-17;2*9-7-2-4-10-8(6-7)12-5-1-3-11-12/h4-9H,1-3H3,(H,14,16,18);1-6H;1-6H,(H2,9,10)
InChIKeyGZGOGHCRWANVIE-UHFFFAOYSA-N
XLogP5.49
TPSA156.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

tert-butyl 2-(1H-pyrazol-1-yl)pyridin-4-ylcarbamate
CID 67514899
Tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
CID 134362994
Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 134362996
tert-butyl (1S,4S)-5-[4-(3-bromopyrazolo[4,3-b]pyridin-1-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 141618495
tert-butyl (1S,4S)-5-[4-[3-(pyrazin-2-ylamino)pyrazolo[4,3-b]pyridin-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 141618496
tert-butyl (1S,4S)-5-[4-(3-bromopyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 141618503
2-(5-Bromo-2-pyridinyl)pyrazol-3-amine;[2-(5-bromo-2-pyridinyl)pyrazol-3-yl]carbamic acid
CID 156501407
tert-butyl N-[1-(5-bromopyridin-2-yl)-1H-pyrazol-5-yl]carbamate
CID 156512543
N-Boc-4-(4-bromo-1H-pyrazol-1-yl)pyridin-2-amine
CID 156773284
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-pyrazol-1-yl-2-pyridinyl)carbamate;6-pyrazol-1-ylpyridin-2-amine
CID 157270374
1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate
CID 157419239
tert-butyl N-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate;tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine;(6-pyrazol-1-yl-3-pyridinyl)methanamine
CID 157421016

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine?
The IUPAC name of 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine (CID 158410635) is 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine.
What is the SMILES notation for 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine?
The canonical SMILES for 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine is Brc1ccnc(-n2cccn2)c1.CC(C)(C)OC(=O)Nc1ccnc(-n2cccn2)c1.Nc1ccnc(-n2cccn2)c1.
What is the InChIKey of 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine?
The InChIKey is GZGOGHCRWANVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.C8H6BrN3.C8H8N4/c1-13(2,3)19-12(18)16-10-5-7-14-11(9-10)17-8-4-6-15-17;2*9-7-2-4-10-8(6-7)12-5-1-3-11-12/h4-9H,1-3H3,(H,14,16,18);1-6H;1-6H,(H2,9,10).
What are the key properties of 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine?
4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine has a molecular weight of 644.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-pyrazol-1-ylpyridine;tert-butyl N-(2-pyrazol-1-yl-4-pyridinyl)carbamate;2-pyrazol-1-ylpyridin-4-amine is sourced from PubChem (CID 158410635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).