N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide

C14H12ClFN6O — CID 19262606

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C14H12ClFN6O/c1-21-6-5-12(19-21)13(23)18-14-17-8-22(20-14)7-9-10(15)3-2-4-11(9)16/h2-6,8H,7H2,1H3,(H,18,20,23)
InChIKeyJFTRCNJGZAMWJA-UHFFFAOYSA-N
MW334.74 g/mol
LogP2.10
Rot. Bonds4

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 19262606) has the molecular formula C14H12ClFN6O and a molecular weight of 334.74 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID19262606
Molecular FormulaC14H12ClFN6O
Molecular Weight334.74 g/mol
Exact Mass334.07
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C14H12ClFN6O/c1-21-6-5-12(19-21)13(23)18-14-17-8-22(20-14)7-9-10(15)3-2-4-11(9)16/h2-6,8H,7H2,1H3,(H,18,20,23)
InChIKeyJFTRCNJGZAMWJA-UHFFFAOYSA-N
XLogP2.10
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262558
4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262870
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19477357
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472204
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266587
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276306
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521681
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554279
4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19479386
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513403

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide (CID 19262606) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is JFTRCNJGZAMWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN6O/c1-21-6-5-12(19-21)13(23)18-14-17-8-22(20-14)7-9-10(15)3-2-4-11(9)16/h2-6,8H,7H2,1H3,(H,18,20,23).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 334.74 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).