5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide

C17H13F3IN5O — CID 122640634

IUPAC5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(Cc2ccc(C(F)(F)F)cn2)nn(-c2ccccc2I)c1N
InChIInChI=1S/C17H13F3IN5O/c18-17(19,20)9-5-6-10(24-8-9)7-12-14(16(23)27)15(22)26(25-12)13-4-2-1-3-11(13)21/h1-6,8H,7,22H2,(H2,23,27)
InChIKeyFQGDLBNDRFLEGX-UHFFFAOYSA-N
MW487.22 g/mol
LogP3.16
Rot. Bonds4

About 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide

5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide (PubChem CID 122640634) has the molecular formula C17H13F3IN5O and a molecular weight of 487.22 g/mol. Its IUPAC name is 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide
PubChem CID122640634
Molecular FormulaC17H13F3IN5O
Molecular Weight487.22 g/mol
Exact Mass487.01
IUPAC Name5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(Cc2ccc(C(F)(F)F)cn2)nn(-c2ccccc2I)c1N
InChIInChI=1S/C17H13F3IN5O/c18-17(19,20)9-5-6-10(24-8-9)7-12-14(16(23)27)15(22)26(25-12)13-4-2-1-3-11(13)21/h1-6,8H,7,22H2,(H2,23,27)
InChIKeyFQGDLBNDRFLEGX-UHFFFAOYSA-N
XLogP3.16
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-4-{[3-(pyridin-4-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 9864447
5-Amino-1-(4-fluorophenyl)-4-[3-(pyridin-3-yl)benzoyl]pyrazole
CID 9950664
1-(4-fluorophenyl)-4-{[4-(pyridin-3-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 11602903
1-(2,4-difluorophenyl)-4-{[3-(pyridin-3-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 11689340
N-(2,4-difluorophenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 3567091
Sdccgrch-0000212.P001
CID 11618088
N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridazin-3-yl)benzamide
CID 50899554
2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridyl]amino]-4-fluoro-N-methyl-benzamide
CID 56951292
5-Amino-1-tert-butyl-3-quinolin-3-ylpyrazole-4-carboxamide
CID 73670975
5-Amino-1-tert-butyl-3-quinolin-6-ylpyrazole-4-carboxamide
CID 76313927
5-Amino-1-tert-butyl-3-(7-fluoroquinolin-3-yl)pyrazole-4-carboxamide
CID 86342082
5-Amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide
CID 86342110

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide (CID 122640634) is 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide is NC(=O)c1c(Cc2ccc(C(F)(F)F)cn2)nn(-c2ccccc2I)c1N.
What is the InChIKey of 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide?
The InChIKey is FQGDLBNDRFLEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3IN5O/c18-17(19,20)9-5-6-10(24-8-9)7-12-14(16(23)27)15(22)26(25-12)13-4-2-1-3-11(13)21/h1-6,8H,7,22H2,(H2,23,27).
What are the key properties of 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide?
5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide has a molecular weight of 487.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-iodophenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 122640634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).