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

C17H18ClFN6O — CID 19557572

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C17H18ClFN6O/c1-11-7-12(2)25(22-11)6-5-16(26)21-17-20-10-24(23-17)9-13-3-4-14(19)8-15(13)18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,23,26)
InChIKeyCBMAUSIXGQGWAH-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.96
Rot. Bonds6

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 19557572) has the molecular formula C17H18ClFN6O and a molecular weight of 376.82 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID19557572
Molecular FormulaC17H18ClFN6O
Molecular Weight376.82 g/mol
Exact Mass376.12
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C17H18ClFN6O/c1-11-7-12(2)25(22-11)6-5-16(26)21-17-20-10-24(23-17)9-13-3-4-14(19)8-15(13)18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,23,26)
InChIKeyCBMAUSIXGQGWAH-UHFFFAOYSA-N
XLogP2.96
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541876
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555597
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520115
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569956
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472183
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280841
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
3-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19553985
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19543812
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19345538

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 19557572) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n(CCC(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is CBMAUSIXGQGWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O/c1-11-7-12(2)25(22-11)6-5-16(26)21-17-20-10-24(23-17)9-13-3-4-14(19)8-15(13)18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,23,26).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 376.82 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19557572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).