methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate

C18H12ClF3N4O3 — CID 66587470

IUPACmethyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1-c1ncccc1Cl
InChIInChI=1S/C18H12ClF3N4O3/c1-29-17(28)14-9-13(25-26(14)15-12(19)3-2-8-23-15)16(27)24-11-6-4-10(5-7-11)18(20,21)22/h2-9H,1H3,(H,24,27)
InChIKeyASZSNLAVABGMTD-UHFFFAOYSA-N
MW424.77 g/mol
LogP3.98
Rot. Bonds4

About methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate

methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate (PubChem CID 66587470) has the molecular formula C18H12ClF3N4O3 and a molecular weight of 424.77 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate
PubChem CID66587470
Molecular FormulaC18H12ClF3N4O3
Molecular Weight424.77 g/mol
Exact Mass424.06
IUPAC Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1-c1ncccc1Cl
InChIInChI=1S/C18H12ClF3N4O3/c1-29-17(28)14-9-13(25-26(14)15-12(19)3-2-8-23-15)16(27)24-11-6-4-10(5-7-11)18(20,21)22/h2-9H,1H3,(H,24,27)
InChIKeyASZSNLAVABGMTD-UHFFFAOYSA-N
XLogP3.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate (CID 66587470) is methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate is COC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate?
The InChIKey is ASZSNLAVABGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O3/c1-29-17(28)14-9-13(25-26(14)15-12(19)3-2-8-23-15)16(27)24-11-6-4-10(5-7-11)18(20,21)22/h2-9H,1H3,(H,24,27).
What are the key properties of methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate?
methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate has a molecular weight of 424.77 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylate is sourced from PubChem (CID 66587470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).