5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide

C21H27ClN4O2 — CID 93005994

IUPAC5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCC[C@@H](C)CNC(=O)c1n[nH]c2c1CN(C(=O)c1ccc(CCCl)cc1)CC2
InChIInChI=1S/C21H27ClN4O2/c1-3-14(2)12-23-20(27)19-17-13-26(11-9-18(17)24-25-19)21(28)16-6-4-15(5-7-16)8-10-22/h4-7,14H,3,8-13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m1/s1
InChIKeyCAVCQUZGNFHWEK-CQSZACIVSA-N
MW402.93 g/mol
LogP3.17
Rot. Bonds7

About 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide

5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 93005994) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID93005994
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCC[C@@H](C)CNC(=O)c1n[nH]c2c1CN(C(=O)c1ccc(CCCl)cc1)CC2
InChIInChI=1S/C21H27ClN4O2/c1-3-14(2)12-23-20(27)19-17-13-26(11-9-18(17)24-25-19)21(28)16-6-4-15(5-7-16)8-10-22/h4-7,14H,3,8-13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m1/s1
InChIKeyCAVCQUZGNFHWEK-CQSZACIVSA-N
XLogP3.17
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylbenzoyl)-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 93006024
5-(2-ethylbutanoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914453
N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 93006001
N-benzyl-5-(4-methoxybenzoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873475
5-(3-chlorobenzoyl)-N-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914428
(4-ethylphenyl)-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 91914447
5-[2-(4-methoxyphenyl)acetyl]-N-[2-(4-methoxyphenyl)ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46079385
N-(2-methylpropyl)-5-[2-(4-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075916
N-butyl-5-(3,5-dimethylbenzoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42874527
(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 39781778
5-(2,5-dimethylbenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914461
5-(4-fluorobenzoyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914416

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide (CID 93005994) is 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide is CC[C@@H](C)CNC(=O)c1n[nH]c2c1CN(C(=O)c1ccc(CCCl)cc1)CC2.
What is the InChIKey of 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is CAVCQUZGNFHWEK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-3-14(2)12-23-20(27)19-17-13-26(11-9-18(17)24-25-19)21(28)16-6-4-15(5-7-16)8-10-22/h4-7,14H,3,8-13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m1/s1.
What are the key properties of 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 93005994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).