N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C27H25FN4O3 — CID 60593095

IUPACN-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)cc2)cc1
InChIInChI=1S/C27H25FN4O3/c1-4-35-24-15-11-22(12-16-24)29-26(33)19-5-9-21(10-6-19)30-27(34)25-17(2)31-32(18(25)3)23-13-7-20(28)8-14-23/h5-16H,4H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyZTDVJDLWEUEAGV-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.53
Rot. Bonds7

About N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 60593095) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID60593095
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC NameN-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)cc2)cc1
InChIInChI=1S/C27H25FN4O3/c1-4-35-24-15-11-22(12-16-24)29-26(33)19-5-9-21(10-6-19)30-27(34)25-17(2)31-32(18(25)3)23-13-7-20(28)8-14-23/h5-16H,4H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyZTDVJDLWEUEAGV-UHFFFAOYSA-N
XLogP5.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 26421889
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 46671077
N-[4-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 41266192
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
N-(4-ethoxyphenyl)-4-(5-methylpyrazol-1-yl)benzamide
CID 9043122
4-ethoxy-N-[2-(4-fluoroanilino)-2-oxoethyl]benzamide
CID 9416291
N-(4-ethoxyphenyl)-4-[[2-(4-fluorophenoxy)acetyl]amino]benzamide
CID 26218143
N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-fluorobenzamide
CID 2967136
1-(4-fluorophenyl)-3,5-dimethyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazole-4-carboxamide
CID 166294128
N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 26245553
4-ethoxy-N-[4-(3-methylpyrazol-1-yl)phenyl]benzamide
CID 35590532

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 60593095) is N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)cc2)cc1.
What is the InChIKey of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is ZTDVJDLWEUEAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-4-35-24-15-11-22(12-16-24)29-26(33)19-5-9-21(10-6-19)30-27(34)25-17(2)31-32(18(25)3)23-13-7-20(28)8-14-23/h5-16H,4H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 60593095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).