tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid

C22H21Cl2N7O4 — CID 161022137

IUPACtert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.O=C(O)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C13H15ClN4O2.C9H6ClN3O2/c1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9;10-8-7(9(14)15)5-13(12-8)6-2-1-3-11-4-6/h4-8H,1-3H3,(H,16,19);1-5H,(H,14,15)
InChIKeyTYMXVCOLFIFQBF-UHFFFAOYSA-N
MW518.36 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 161022137) has the molecular formula C22H21Cl2N7O4 and a molecular weight of 518.36 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID161022137
Molecular FormulaC22H21Cl2N7O4
Molecular Weight518.36 g/mol
Exact Mass517.10
IUPAC Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.O=C(O)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C13H15ClN4O2.C9H6ClN3O2/c1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9;10-8-7(9(14)15)5-13(12-8)6-2-1-3-11-4-6/h4-8H,1-3H3,(H,16,19);1-5H,(H,14,15)
InChIKeyTYMXVCOLFIFQBF-UHFFFAOYSA-N
XLogP4.89
TPSA137.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(3-Chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(dimethylamino)prop-2-en-1-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)ethanone
CID 157584702
3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 158121313
N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 158663377
tert-butyl N-(5-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;5-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 158880076
oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
CID 159502473
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
1-Pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160900879
tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 161157828
N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 161405944
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate
CID 162084175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid (CID 161022137) is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.O=C(O)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is TYMXVCOLFIFQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2.C9H6ClN3O2/c1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9;10-8-7(9(14)15)5-13(12-8)6-2-1-3-11-4-6/h4-8H,1-3H3,(H,16,19);1-5H,(H,14,15).
What are the key properties of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid?
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 518.36 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 161022137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).