3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide

C21H22ClN5O2 — CID 53483674

IUPAC3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide
SMILESO=C(NCCN1CCCC1)n1cc(-c2ccncc2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C21H22ClN5O2/c22-17-11-16(12-18(28)13-17)20-19(15-3-5-23-6-4-15)14-27(25-20)21(29)24-7-10-26-8-1-2-9-26/h3-6,11-14,28H,1-2,7-10H2,(H,24,29)
InChIKeyOBQPTKOGMAUJHX-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.62
Rot. Bonds5

About 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide

3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide (PubChem CID 53483674) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide
PubChem CID53483674
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide
SMILESO=C(NCCN1CCCC1)n1cc(-c2ccncc2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C21H22ClN5O2/c22-17-11-16(12-18(28)13-17)20-19(15-3-5-23-6-4-15)14-27(25-20)21(29)24-7-10-26-8-1-2-9-26/h3-6,11-14,28H,1-2,7-10H2,(H,24,29)
InChIKeyOBQPTKOGMAUJHX-UHFFFAOYSA-N
XLogP3.62
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
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CID 123670610
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrrolidin-1-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide?
The IUPAC name of 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide (CID 53483674) is 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide?
The canonical SMILES for 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide is O=C(NCCN1CCCC1)n1cc(-c2ccncc2)c(-c2cc(O)cc(Cl)c2)n1.
What is the InChIKey of 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide?
The InChIKey is OBQPTKOGMAUJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-17-11-16(12-18(28)13-17)20-19(15-3-5-23-6-4-15)14-27(25-20)21(29)24-7-10-26-8-1-2-9-26/h3-6,11-14,28H,1-2,7-10H2,(H,24,29).
What are the key properties of 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide?
3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 53483674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).