N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

C16H16FIN6O — CID 19552154

IUPACN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
SMILESCc1c(I)cnn1CCC(=O)Nc1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C16H16FIN6O/c1-11-14(18)8-20-24(11)7-6-15(25)21-16-19-10-23(22-16)9-12-4-2-3-5-13(12)17/h2-5,8,10H,6-7,9H2,1H3,(H,21,22,25)
InChIKeyPWGYLMNJRGTOGS-UHFFFAOYSA-N
MW454.25 g/mol
LogP2.60
Rot. Bonds6

About N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (PubChem CID 19552154) has the molecular formula C16H16FIN6O and a molecular weight of 454.25 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
PubChem CID19552154
Molecular FormulaC16H16FIN6O
Molecular Weight454.25 g/mol
Exact Mass454.04
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
SMILESCc1c(I)cnn1CCC(=O)Nc1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C16H16FIN6O/c1-11-14(18)8-20-24(11)7-6-15(25)21-16-19-10-23(22-16)9-12-4-2-3-5-13(12)17/h2-5,8,10H,6-7,9H2,1H3,(H,21,22,25)
InChIKeyPWGYLMNJRGTOGS-UHFFFAOYSA-N
XLogP2.60
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 19552110
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19516666
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541585
3-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19553985
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411218
4-chloro-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477053
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541580
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516055
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22771717
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551963
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482227

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (CID 19552154) is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is Cc1c(I)cnn1CCC(=O)Nc1ncn(Cc2ccccc2F)n1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?
The InChIKey is PWGYLMNJRGTOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN6O/c1-11-14(18)8-20-24(11)7-6-15(25)21-16-19-10-23(22-16)9-12-4-2-3-5-13(12)17/h2-5,8,10H,6-7,9H2,1H3,(H,21,22,25).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide has a molecular weight of 454.25 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19552154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).