N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide

C28H23ClFN5O — CID 1226255

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23ClFN5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36)
InChIKeyDRHAYDQFBSVECJ-UHFFFAOYSA-N
MW499.98 g/mol
LogP6.45
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 1226255) has the molecular formula C28H23ClFN5O and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID1226255
Molecular FormulaC28H23ClFN5O
Molecular Weight499.98 g/mol
Exact Mass499.16
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23ClFN5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36)
InChIKeyDRHAYDQFBSVECJ-UHFFFAOYSA-N
XLogP6.45
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide (CID 1226255) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is DRHAYDQFBSVECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 499.98 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 1226255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).