N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide

C27H30ClF2N3O3 — CID 135134598

IUPACN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc(COc2c(C(=O)N(Cc3cc(Cl)ccc3C(C)C)C3CC3)c(C(F)F)nn2C)cc1
InChIInChI=1S/C27H30ClF2N3O3/c1-16(2)22-12-7-19(28)13-18(22)14-33(20-8-9-20)26(34)23-24(25(29)30)31-32(3)27(23)36-15-17-5-10-21(35-4)11-6-17/h5-7,10-13,16,20,25H,8-9,14-15H2,1-4H3
InChIKeyIIXYVQWJEGXXQD-UHFFFAOYSA-N
MW518.00 g/mol
LogP6.53
Rot. Bonds10

About N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide

N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide (PubChem CID 135134598) has the molecular formula C27H30ClF2N3O3 and a molecular weight of 518.00 g/mol. Its IUPAC name is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide
PubChem CID135134598
Molecular FormulaC27H30ClF2N3O3
Molecular Weight518.00 g/mol
Exact Mass517.19
IUPAC NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc(COc2c(C(=O)N(Cc3cc(Cl)ccc3C(C)C)C3CC3)c(C(F)F)nn2C)cc1
InChIInChI=1S/C27H30ClF2N3O3/c1-16(2)22-12-7-19(28)13-18(22)14-33(20-8-9-20)26(34)23-24(25(29)30)31-32(3)27(23)36-15-17-5-10-21(35-4)11-6-17/h5-7,10-13,16,20,25H,8-9,14-15H2,1-4H3
InChIKeyIIXYVQWJEGXXQD-UHFFFAOYSA-N
XLogP6.53
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.00
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
CID 170103113
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-[[5-fluoro-2-(1-methylcyclopropyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 118117867
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 175935253
N-cyclopropyl-N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 67071534
N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide
CID 170103083
N-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
CID 42397899
2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 139026989
N-[(2,4-dichlorophenyl)methyl]-2-(4-methoxyphenyl)-N-piperidin-4-ylacetamide
CID 10223070
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
N-cyclopropyl-5-(difluoromethyl)-3-fluoro-N-[(2-propan-2-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 154003105
N-cyclopropyl-5-(diethylsulfamoyl)-2-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 31425302

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide (CID 135134598) is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide is COc1ccc(COc2c(C(=O)N(Cc3cc(Cl)ccc3C(C)C)C3CC3)c(C(F)F)nn2C)cc1.
What is the InChIKey of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide?
The InChIKey is IIXYVQWJEGXXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N3O3/c1-16(2)22-12-7-19(28)13-18(22)14-33(20-8-9-20)26(34)23-24(25(29)30)31-32(3)27(23)36-15-17-5-10-21(35-4)11-6-17/h5-7,10-13,16,20,25H,8-9,14-15H2,1-4H3.
What are the key properties of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide?
N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-3-(difluoromethyl)-5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 135134598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).