N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide

C16H16ClFN6O — CID 19280841

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c1C
InChIInChI=1S/C16H16ClFN6O/c1-3-24-10(2)13(7-20-24)15(25)21-16-19-9-23(22-16)8-11-4-5-12(18)6-14(11)17/h4-7,9H,3,8H2,1-2H3,(H,21,22,25)
InChIKeyUURKONLMQRDTOI-UHFFFAOYSA-N
MW362.80 g/mol
LogP2.90
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (PubChem CID 19280841) has the molecular formula C16H16ClFN6O and a molecular weight of 362.80 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
PubChem CID19280841
Molecular FormulaC16H16ClFN6O
Molecular Weight362.80 g/mol
Exact Mass362.11
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c1C
InChIInChI=1S/C16H16ClFN6O/c1-3-24-10(2)13(7-20-24)15(25)21-16-19-9-23(22-16)8-11-4-5-12(18)6-14(11)17/h4-7,9H,3,8H2,1-2H3,(H,21,22,25)
InChIKeyUURKONLMQRDTOI-UHFFFAOYSA-N
XLogP2.90
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 52.90
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]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472183
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471311
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557572
4-chloro-1-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
CID 19477348
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]-1,2,4-triazol-3-yl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507192
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539194
N-(2,5-difluorophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 1225270
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512192
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463364
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460034

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (CID 19280841) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide is CCn1ncc(C(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c1C.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The InChIKey is UURKONLMQRDTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN6O/c1-3-24-10(2)13(7-20-24)15(25)21-16-19-9-23(22-16)8-11-4-5-12(18)6-14(11)17/h4-7,9H,3,8H2,1-2H3,(H,21,22,25).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide has a molecular weight of 362.80 g/mol, XLogP of 2.90, 5 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]-1-ethyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 19280841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).