N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide

C20H27N3O2 — CID 164637462

IUPACN-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)n[nH]1
InChIInChI=1S/C20H27N3O2/c1-2-8-16-13-17(22-21-16)20(25)23(14-15-9-4-3-5-10-15)18-11-6-7-12-19(18)24/h3-5,9-10,13,18-19,24H,2,6-8,11-12,14H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKeyRJLXRINVTFZRDS-OALUTQOASA-N
MW341.46 g/mol
LogP3.31
Rot. Bonds6

About N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide

N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide (PubChem CID 164637462) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide
PubChem CID164637462
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)n[nH]1
InChIInChI=1S/C20H27N3O2/c1-2-8-16-13-17(22-21-16)20(25)23(14-15-9-4-3-5-10-15)18-11-6-7-12-19(18)24/h3-5,9-10,13,18-19,24H,2,6-8,11-12,14H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKeyRJLXRINVTFZRDS-OALUTQOASA-N
XLogP3.31
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US10022354, Example 183
CID 121279732
3-(2,4-difluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 24178169
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzamide
CID 137638363
N-benzyl-N-ethyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 16022660
N-(2-hydroxyethyl)-3-(2,4,5-trifluorophenyl)-1H-pyrazole-5-carboxamide
CID 24178168
{3-(2,4-difluorobenzyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol
CID 24794275
N-(1-benzylpiperidin-4-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 20918275
US10759813, Example 3-C
CID 67969701
US10022354, Example 126
CID 121279535
US10130642, Example 4-28
CID 137553958
N-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 16022637

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide (CID 164637462) is N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide is CCCc1cc(C(=O)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)n[nH]1.
What is the InChIKey of N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide?
The InChIKey is RJLXRINVTFZRDS-OALUTQOASA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-8-16-13-17(22-21-16)20(25)23(14-15-9-4-3-5-10-15)18-11-6-7-12-19(18)24/h3-5,9-10,13,18-19,24H,2,6-8,11-12,14H2,1H3,(H,21,22)/t18-,19-/m0/s1.
What are the key properties of N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide?
N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 164637462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).