N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide

C18H23ClN4O — CID 72919277

IUPACN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O/c1-23-10-4-2-3-5-16(23)18(24)20-11-14-12-21-22-17(14)13-6-8-15(19)9-7-13/h6-9,12,16H,2-5,10-11H2,1H3,(H,20,24)(H,21,22)
InChIKeyOYSKRYDLOSKLLK-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.22
Rot. Bonds4

About N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide (PubChem CID 72919277) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide
PubChem CID72919277
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O/c1-23-10-4-2-3-5-16(23)18(24)20-11-14-12-21-22-17(14)13-6-8-15(19)9-7-13/h6-9,12,16H,2-5,10-11H2,1H3,(H,20,24)(H,21,22)
InChIKeyOYSKRYDLOSKLLK-UHFFFAOYSA-N
XLogP3.22
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 45222675
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 99953823
(6R)-4-acetyl-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-hydroxy-1,4-diazepane-1-carboxamide
CID 126450778
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
(2S)-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 97200310
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
CID 72912956
N-[2,3-bis(4-chlorophenyl)butyl]-1-methylpiperidine-2-carboxamide
CID 69352127
4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
CID 56827879
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 110856253
3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methyl-1-[3-[(2S)-oxolan-2-yl]propyl]urea
CID 126427974

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide (CID 72919277) is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide is CN1CCCCCC1C(=O)NCc1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide?
The InChIKey is OYSKRYDLOSKLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-23-10-4-2-3-5-16(23)18(24)20-11-14-12-21-22-17(14)13-6-8-15(19)9-7-13/h6-9,12,16H,2-5,10-11H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide?
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide is sourced from PubChem (CID 72919277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).