ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C25H22F3N5O3 — CID 55650195

IUPACethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C25H22F3N5O3/c1-3-36-24(35)21-14-30-33(22(21)25(26,27)28)20-11-9-18(10-12-20)23(34)31(2)15-17-13-29-32(16-17)19-7-5-4-6-8-19/h4-14,16H,3,15H2,1-2H3
InChIKeyKKKVCLYLTYQCNY-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.53
Rot. Bonds7

About ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55650195) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55650195
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Nameethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C25H22F3N5O3/c1-3-36-24(35)21-14-30-33(22(21)25(26,27)28)20-11-9-18(10-12-20)23(34)31(2)15-17-13-29-32(16-17)19-7-5-4-6-8-19/h4-14,16H,3,15H2,1-2H3
InChIKeyKKKVCLYLTYQCNY-UHFFFAOYSA-N
XLogP4.53
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46512897
ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767329
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
4-(methoxymethyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950596
ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 78866198
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 51133376
6-methoxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 17458039

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55650195) is ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is KKKVCLYLTYQCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-3-36-24(35)21-14-30-33(22(21)25(26,27)28)20-11-9-18(10-12-20)23(34)31(2)15-17-13-29-32(16-17)19-7-5-4-6-8-19/h4-14,16H,3,15H2,1-2H3.
What are the key properties of ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 497.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55650195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).