N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C20H26ClFN4O — CID 55613537

IUPACN-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCN1CCCCCC1
InChIInChI=1S/C20H26ClFN4O/c1-15-18(20(27)23-10-13-25-11-4-2-3-5-12-25)19(21)26(24-15)14-16-6-8-17(22)9-7-16/h6-9H,2-5,10-14H2,1H3,(H,23,27)
InChIKeyFVNZZPRSXXDQNS-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.64
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 55613537) has the molecular formula C20H26ClFN4O and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID55613537
Molecular FormulaC20H26ClFN4O
Molecular Weight392.91 g/mol
Exact Mass392.18
IUPAC NameN-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCN1CCCCCC1
InChIInChI=1S/C20H26ClFN4O/c1-15-18(20(27)23-10-13-25-11-4-2-3-5-12-25)19(21)26(24-15)14-16-6-8-17(22)9-7-16/h6-9H,2-5,10-14H2,1H3,(H,23,27)
InChIKeyFVNZZPRSXXDQNS-UHFFFAOYSA-N
XLogP3.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 55613537) is N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is FVNZZPRSXXDQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O/c1-15-18(20(27)23-10-13-25-11-4-2-3-5-12-25)19(21)26(24-15)14-16-6-8-17(22)9-7-16/h6-9H,2-5,10-14H2,1H3,(H,23,27).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55613537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).