N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide

C18H21ClN4O2 — CID 991534

IUPACN-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-13(24)21-17-14(18(25)22-10-6-2-3-7-11-22)12-20-23(17)16-9-5-4-8-15(16)19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyGFPAFMSLOYGWCB-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.50
Rot. Bonds3

About N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide

N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 991534) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
PubChem CID991534
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-13(24)21-17-14(18(25)22-10-6-2-3-7-11-22)12-20-23(17)16-9-5-4-8-15(16)19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,24)
InChIKeyGFPAFMSLOYGWCB-UHFFFAOYSA-N
XLogP3.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bay 73-6691
CID 135541419
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 2578228
BAY 73-6691 racemate
CID 135495130
1-(2-Chlorophenyl)-1,5-dihydro-6-((2S)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135566505
1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135465285
1-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135399103
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 10k
CID 135402919
2-[1-(2-Chloro-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-N,N-dimethyl-acetamide
CID 648379
5-(4-chlorophenyl)-6-methyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 692972
N-(1-(4-chlorophenyl)-4-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1H-pyrazol-5-yl)propanamide
CID 991547
N-(3-chloro-4-fluorophenyl)-3-(dimethylaminomethylideneamino)-1-methylpyrazole-4-carboxamide
CID 2799644
5-butyl-1-(4-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3241247

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide (CID 991534) is N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide is CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1Cl.
What is the InChIKey of N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is GFPAFMSLOYGWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-13(24)21-17-14(18(25)22-10-6-2-3-7-11-22)12-20-23(17)16-9-5-4-8-15(16)19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,24).
What are the key properties of N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 360.85 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)-1-(2-chlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 991534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).