(3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

C20H27N3O3 — CID 99809227

IUPAC(3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)NCC2(O)CCCCCC2)=NN1c1ccccc1
InChIInChI=1S/C20H27N3O3/c1-15(24)18-13-17(22-23(18)16-9-5-4-6-10-16)19(25)21-14-20(26)11-7-2-3-8-12-20/h4-6,9-10,18,26H,2-3,7-8,11-14H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyMETXHIZZEUFFHV-SFHVURJKSA-N
MW357.45 g/mol
LogP2.41
Rot. Bonds5

About (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

(3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 99809227) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID99809227
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)NCC2(O)CCCCCC2)=NN1c1ccccc1
InChIInChI=1S/C20H27N3O3/c1-15(24)18-13-17(22-23(18)16-9-5-4-6-10-16)19(25)21-14-20(26)11-7-2-3-8-12-20/h4-6,9-10,18,26H,2-3,7-8,11-14H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyMETXHIZZEUFFHV-SFHVURJKSA-N
XLogP2.41
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (CID 99809227) is (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is CC(=O)[C@@H]1CC(C(=O)NCC2(O)CCCCCC2)=NN1c1ccccc1.
What is the InChIKey of (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is METXHIZZEUFFHV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15(24)18-13-17(22-23(18)16-9-5-4-6-10-16)19(25)21-14-20(26)11-7-2-3-8-12-20/h4-6,9-10,18,26H,2-3,7-8,11-14H2,1H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
(3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyl-N-[(1-hydroxycycloheptyl)methyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 99809227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).