5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide

C21H26ClFN4O2 — CID 46529267

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H26ClFN4O2/c1-15-19(20(22)27(25-15)14-16-7-9-17(23)10-8-16)21(29)24-11-5-13-26-12-4-2-3-6-18(26)28/h7-10H,2-6,11-14H2,1H3,(H,24,29)
InChIKeyFNHQAQFXYMSAOL-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.55
Rot. Bonds7

About 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide

5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide (PubChem CID 46529267) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
PubChem CID46529267
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H26ClFN4O2/c1-15-19(20(22)27(25-15)14-16-7-9-17(23)10-8-16)21(29)24-11-5-13-26-12-4-2-3-6-18(26)28/h7-10H,2-6,11-14H2,1H3,(H,24,29)
InChIKeyFNHQAQFXYMSAOL-UHFFFAOYSA-N
XLogP3.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55613537
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072
5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 51314224
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide
CID 46434324
5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 43004881
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 34819092
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46493583
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide (CID 46529267) is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCCN1CCCCCC1=O.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide?
The InChIKey is FNHQAQFXYMSAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-15-19(20(22)27(25-15)14-16-7-9-17(23)10-8-16)21(29)24-11-5-13-26-12-4-2-3-6-18(26)28/h7-10H,2-6,11-14H2,1H3,(H,24,29).
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide?
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 46529267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).