ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

C23H21ClF3N3O5 — CID 19852206

IUPACethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(C(=O)OC)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H21ClF3N3O5/c1-4-35-20(32)22(2)12-30(21(33)28-15-7-5-6-14(10-15)19(31)34-3)29-18(22)13-8-9-16(17(24)11-13)23(25,26)27/h5-11H,4,12H2,1-3H3,(H,28,33)
InChIKeyCSLPPAMWIVCFNO-UHFFFAOYSA-N
MW511.88 g/mol
LogP4.97
Rot. Bonds5

About ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852206) has the molecular formula C23H21ClF3N3O5 and a molecular weight of 511.88 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852206
Molecular FormulaC23H21ClF3N3O5
Molecular Weight511.88 g/mol
Exact Mass511.11
IUPAC Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(C(=O)OC)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H21ClF3N3O5/c1-4-35-20(32)22(2)12-30(21(33)28-15-7-5-6-14(10-15)19(31)34-3)29-18(22)13-8-9-16(17(24)11-13)23(25,26)27/h5-11H,4,12H2,1-3H3,(H,28,33)
InChIKeyCSLPPAMWIVCFNO-UHFFFAOYSA-N
XLogP4.97
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 152541398
ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852403
ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate
CID 19852693
N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852566
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951
5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide
CID 19852618
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
CID 19852722
5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852377
4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852791
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazole-4-carboxylate
CID 139656453
methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852243

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852206) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)Nc2cccc(C(=O)OC)c2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is CSLPPAMWIVCFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O5/c1-4-35-20(32)22(2)12-30(21(33)28-15-7-5-6-14(10-15)19(31)34-3)29-18(22)13-8-9-16(17(24)11-13)23(25,26)27/h5-11H,4,12H2,1-3H3,(H,28,33).
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 511.88 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).