methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride

C17H13ClF3N3O2 — CID 139220123

IUPACmethyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2C(F)(F)F)nc1.Cl
InChIInChI=1S/C17H12F3N3O2.ClH/c1-25-16(24)12-7-8-15(21-10-12)23-14(17(18,19)20)9-13(22-23)11-5-3-2-4-6-11;/h2-10H,1H3;1H
InChIKeyDLDZRRXYOPPXLO-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.16
Rot. Bonds3

About methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride

methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride (PubChem CID 139220123) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride
PubChem CID139220123
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Namemethyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2C(F)(F)F)nc1.Cl
InChIInChI=1S/C17H12F3N3O2.ClH/c1-25-16(24)12-7-8-15(21-10-12)23-14(17(18,19)20)9-13(22-23)11-5-3-2-4-6-11;/h2-10H,1H3;1H
InChIKeyDLDZRRXYOPPXLO-UHFFFAOYSA-N
XLogP4.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-p-tolyl-1H-pyrazol-1-yl)isonicotinic acid
CID 76901247
Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
1-[6-[3-(Dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 157010569
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
2-(5-(2,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901615
2-(5-(3-fluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901616
2-(5-phenyl-1H-pyrazol-1-yl)isonicotinic acid
CID 86725498
2-(5-(3,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 90205111
2-(5-(4-fluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 90205512
Methyl 2-[3-(trifluoromethyl)anilino]nicotinate
CID 527328

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride (CID 139220123) is methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1ccc(-n2nc(-c3ccccc3)cc2C(F)(F)F)nc1.Cl.
What is the InChIKey of methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is DLDZRRXYOPPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2.ClH/c1-25-16(24)12-7-8-15(21-10-12)23-14(17(18,19)20)9-13(22-23)11-5-3-2-4-6-11;/h2-10H,1H3;1H.
What are the key properties of methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride?
methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 383.76 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 139220123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).