1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide

C28H23Cl2F2N5O3 — CID 16717804

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide
SMILESCOc1c(C(=O)NN2CCN(C(=O)c3ccc(F)cc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2F2N5O3/c1-40-26-24(33-37(23-5-3-2-4-21(23)30)25(26)17-6-8-18(29)9-7-17)27(38)34-36-14-12-35(13-15-36)28(39)20-11-10-19(31)16-22(20)32/h2-11,16H,12-15H2,1H3,(H,34,38)
InChIKeyRXXJWLVGDKFAMN-UHFFFAOYSA-N
MW586.43 g/mol
LogP5.24
Rot. Bonds6

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide (PubChem CID 16717804) has the molecular formula C28H23Cl2F2N5O3 and a molecular weight of 586.43 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide
PubChem CID16717804
Molecular FormulaC28H23Cl2F2N5O3
Molecular Weight586.43 g/mol
Exact Mass585.11
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide
SMILESCOc1c(C(=O)NN2CCN(C(=O)c3ccc(F)cc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2F2N5O3/c1-40-26-24(33-37(23-5-3-2-4-21(23)30)25(26)17-6-8-18(29)9-7-17)27(38)34-36-14-12-35(13-15-36)28(39)20-11-10-19(31)16-22(20)32/h2-11,16H,12-15H2,1H3,(H,34,38)
InChIKeyRXXJWLVGDKFAMN-UHFFFAOYSA-N
XLogP5.24
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide (CID 16717804) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide is COc1c(C(=O)NN2CCN(C(=O)c3ccc(F)cc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide?
The InChIKey is RXXJWLVGDKFAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F2N5O3/c1-40-26-24(33-37(23-5-3-2-4-21(23)30)25(26)17-6-8-18(29)9-7-17)27(38)34-36-14-12-35(13-15-36)28(39)20-11-10-19(31)16-22(20)32/h2-11,16H,12-15H2,1H3,(H,34,38).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide has a molecular weight of 586.43 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-carboxamide is sourced from PubChem (CID 16717804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).