4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide

C17H17ClFN5O — CID 1223576

IUPAC4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C17H17ClFN5O/c1-10-15(20-17(25)16-14(18)9-23(3)22-16)11(2)24(21-10)8-12-4-6-13(19)7-5-12/h4-7,9H,8H2,1-3H3,(H,20,25)
InChIKeyWMXRWENCMWLLHF-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.33
Rot. Bonds4

About 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide

4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 1223576) has the molecular formula C17H17ClFN5O and a molecular weight of 361.81 g/mol. Its IUPAC name is 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID1223576
Molecular FormulaC17H17ClFN5O
Molecular Weight361.81 g/mol
Exact Mass361.11
IUPAC Name4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C17H17ClFN5O/c1-10-15(20-17(25)16-14(18)9-23(3)22-16)11(2)24(21-10)8-12-4-6-13(19)7-5-12/h4-7,9H,8H2,1-3H3,(H,20,25)
InChIKeyWMXRWENCMWLLHF-UHFFFAOYSA-N
XLogP3.33
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide (CID 1223576) is 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is WMXRWENCMWLLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O/c1-10-15(20-17(25)16-14(18)9-23(3)22-16)11(2)24(21-10)8-12-4-6-13(19)7-5-12/h4-7,9H,8H2,1-3H3,(H,20,25).
What are the key properties of 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 361.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1223576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).