1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

C24H23Cl2F2N3O3 — CID 11504419

IUPAC1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(CO)c(C(=O)NC3CCC(F)(F)CC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H23Cl2F2N3O3/c1-34-17-5-2-14(3-6-17)22-18(13-32)21(23(33)29-16-8-10-24(27,28)11-9-16)30-31(22)20-7-4-15(25)12-19(20)26/h2-7,12,16,32H,8-11,13H2,1H3,(H,29,33)
InChIKeyPULYJZHUIZKSSP-UHFFFAOYSA-N
MW510.37 g/mol
LogP5.65
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 11504419) has the molecular formula C24H23Cl2F2N3O3 and a molecular weight of 510.37 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID11504419
Molecular FormulaC24H23Cl2F2N3O3
Molecular Weight510.37 g/mol
Exact Mass509.11
IUPAC Name1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(CO)c(C(=O)NC3CCC(F)(F)CC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H23Cl2F2N3O3/c1-34-17-5-2-14(3-6-17)22-18(13-32)21(23(33)29-16-8-10-24(27,28)11-9-16)30-31(22)20-7-4-15(25)12-19(20)26/h2-7,12,16,32H,8-11,13H2,1H3,(H,29,33)
InChIKeyPULYJZHUIZKSSP-UHFFFAOYSA-N
XLogP5.65
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 11504419) is 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-c2c(CO)c(C(=O)NC3CCC(F)(F)CC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is PULYJZHUIZKSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N3O3/c1-34-17-5-2-14(3-6-17)22-18(13-32)21(23(33)29-16-8-10-24(27,28)11-9-16)30-31(22)20-7-4-15(25)12-19(20)26/h2-7,12,16,32H,8-11,13H2,1H3,(H,29,33).
What are the key properties of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 510.37 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 11504419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).