N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide

C29H22F5N5O — CID 4070961

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C
InChIInChI=1S/C29H22F5N5O/c1-15-27(17(3)38(36-15)14-20-22(30)24(32)26(34)25(33)23(20)31)35-29(40)21-16(2)39(19-12-8-5-9-13-19)37-28(21)18-10-6-4-7-11-18/h4-13H,14H2,1-3H3,(H,35,40)
InChIKeyMMJDUMBLIYVHIZ-UHFFFAOYSA-N
MW551.52 g/mol
LogP6.66
Rot. Bonds6

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 4070961) has the molecular formula C29H22F5N5O and a molecular weight of 551.52 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
PubChem CID4070961
Molecular FormulaC29H22F5N5O
Molecular Weight551.52 g/mol
Exact Mass551.17
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C
InChIInChI=1S/C29H22F5N5O/c1-15-27(17(3)38(36-15)14-20-22(30)24(32)26(34)25(33)23(20)31)35-29(40)21-16(2)39(19-12-8-5-9-13-19)37-28(21)18-10-6-4-7-11-18/h4-13H,14H2,1-3H3,(H,35,40)
InChIKeyMMJDUMBLIYVHIZ-UHFFFAOYSA-N
XLogP6.66
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide (CID 4070961) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is MMJDUMBLIYVHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N5O/c1-15-27(17(3)38(36-15)14-20-22(30)24(32)26(34)25(33)23(20)31)35-29(40)21-16(2)39(19-12-8-5-9-13-19)37-28(21)18-10-6-4-7-11-18/h4-13H,14H2,1-3H3,(H,35,40).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 4070961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).