1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide

C21H21ClFN3O2 — CID 18132102

IUPAC1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C21H21ClFN3O2/c1-3-25(12-15-8-9-20(28-2)19(23)10-15)21(27)17-11-24-26(14-17)13-16-6-4-5-7-18(16)22/h4-11,14H,3,12-13H2,1-2H3
InChIKeyVGMPMHDVCCNYOE-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.39
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 18132102) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide
PubChem CID18132102
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C21H21ClFN3O2/c1-3-25(12-15-8-9-20(28-2)19(23)10-15)21(27)17-11-24-26(14-17)13-16-6-4-5-7-18(16)22/h4-11,14H,3,12-13H2,1-2H3
InChIKeyVGMPMHDVCCNYOE-UHFFFAOYSA-N
XLogP4.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide (CID 18132102) is 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide is CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is VGMPMHDVCCNYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-3-25(12-15-8-9-20(28-2)19(23)10-15)21(27)17-11-24-26(14-17)13-16-6-4-5-7-18(16)22/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 18132102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).