3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C25H21F3N4O2 — CID 162621799

IUPAC3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESNc1cccc(-c2[nH]ncc2-c2ccncc2)c1.O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H12N4.C11H9F3O2/c15-12-3-1-2-11(8-12)14-13(9-17-18-14)10-4-6-16-7-5-10;12-11(13,14)8-3-1-7(2-4-8)10(5-6-10)9(15)16/h1-9H,15H2,(H,17,18);1-4H,5-6H2,(H,15,16)
InChIKeyCJFFWRNTUUJCET-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.54
Rot. Bonds4

About 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 162621799) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID162621799
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESNc1cccc(-c2[nH]ncc2-c2ccncc2)c1.O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H12N4.C11H9F3O2/c15-12-3-1-2-11(8-12)14-13(9-17-18-14)10-4-6-16-7-5-10;12-11(13,14)8-3-1-7(2-4-8)10(5-6-10)9(15)16/h1-9H,15H2,(H,17,18);1-4H,5-6H2,(H,15,16)
InChIKeyCJFFWRNTUUJCET-UHFFFAOYSA-N
XLogP5.54
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 67184873
2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 58302703
2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 151220334
N-methyl-N-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
CID 69087224
3-[4-(4-aminophenyl)-1H-pyrazol-5-yl]aniline
CID 73335185
4-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037203
1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea
CID 44621736
N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]pyridine-2-carboxamide
CID 67188011
N-(2-fluorophenyl)-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)benzamide
CID 58302741
1-methyl-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea
CID 67185993
4-(5-phenyl-1H-pyrazol-4-yl)aniline
CID 39222207
5-(4-pyridin-4-yl-1H-pyrazol-5-yl)-2-(trifluoromethyl)pyridine
CID 3694575

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 162621799) is 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is Nc1cccc(-c2[nH]ncc2-c2ccncc2)c1.O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CJFFWRNTUUJCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4.C11H9F3O2/c15-12-3-1-2-11(8-12)14-13(9-17-18-14)10-4-6-16-7-5-10;12-11(13,14)8-3-1-7(2-4-8)10(5-6-10)9(15)16/h1-9H,15H2,(H,17,18);1-4H,5-6H2,(H,15,16).
What are the key properties of 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 466.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-yl-1H-pyrazol-5-yl)aniline;1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162621799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).