N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide

C36H29F7N6O2 — CID 87445064

IUPACN-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c1-c1c(C(=O)Nc2ccccc2C2CC2C2CC2)c(C(F)F)nn1C
InChIInChI=1S/C36H29F7N6O2/c1-48-31(26(29(46-48)33(40)41)35(50)44-24-9-5-3-7-18(24)17-13-22(37)28(39)23(38)14-17)32-27(30(34(42)43)47-49(32)2)36(51)45-25-10-6-4-8-19(25)21-15-20(21)16-11-12-16/h3-10,13-14,16,20-21,33-34H,11-12,15H2,1-2H3,(H,44,50)(H,45,51)
InChIKeyAZFRHMZNIYSSFP-UHFFFAOYSA-N
MW710.65 g/mol
LogP8.80
Rot. Bonds10

About N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide

N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 87445064) has the molecular formula C36H29F7N6O2 and a molecular weight of 710.65 g/mol. Its IUPAC name is N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide
PubChem CID87445064
Molecular FormulaC36H29F7N6O2
Molecular Weight710.65 g/mol
Exact Mass710.22
IUPAC NameN-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c1-c1c(C(=O)Nc2ccccc2C2CC2C2CC2)c(C(F)F)nn1C
InChIInChI=1S/C36H29F7N6O2/c1-48-31(26(29(46-48)33(40)41)35(50)44-24-9-5-3-7-18(24)17-13-22(37)28(39)23(38)14-17)32-27(30(34(42)43)47-49(32)2)36(51)45-25-10-6-4-8-19(25)21-15-20(21)16-11-12-16/h3-10,13-14,16,20-21,33-34H,11-12,15H2,1-2H3,(H,44,50)(H,45,51)
InChIKeyAZFRHMZNIYSSFP-UHFFFAOYSA-N
XLogP8.80
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.65
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide (CID 87445064) is N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide is Cn1nc(C(F)F)c(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c1-c1c(C(=O)Nc2ccccc2C2CC2C2CC2)c(C(F)F)nn1C.
What is the InChIKey of N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is AZFRHMZNIYSSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F7N6O2/c1-48-31(26(29(46-48)33(40)41)35(50)44-24-9-5-3-7-18(24)17-13-22(37)28(39)23(38)14-17)32-27(30(34(42)43)47-49(32)2)36(51)45-25-10-6-4-8-19(25)21-15-20(21)16-11-12-16/h3-10,13-14,16,20-21,33-34H,11-12,15H2,1-2H3,(H,44,50)(H,45,51).
What are the key properties of N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide?
N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 710.65 g/mol, XLogP of 8.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 87445064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).