[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone

C15H14ClN5O2 — CID 54301090

IUPAC[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
SMILESCOc1c(C(=O)c2ccc(-n3cncn3)cc2Cl)c(C)nn1C
InChIInChI=1S/C15H14ClN5O2/c1-9-13(15(23-3)20(2)19-9)14(22)11-5-4-10(6-12(11)16)21-8-17-7-18-21/h4-8H,1-3H3
InChIKeySEFTVGQQBVBZAV-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.20
Rot. Bonds4

About [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone

[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 54301090) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
PubChem CID54301090
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
SMILESCOc1c(C(=O)c2ccc(-n3cncn3)cc2Cl)c(C)nn1C
InChIInChI=1S/C15H14ClN5O2/c1-9-13(15(23-3)20(2)19-9)14(22)11-5-4-10(6-12(11)16)21-8-17-7-18-21/h4-8H,1-3H3
InChIKeySEFTVGQQBVBZAV-UHFFFAOYSA-N
XLogP2.20
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
CID 54296174
bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
CID 12912178
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid
CID 82512716
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512
(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94813974
(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone
CID 54427636

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone (CID 54301090) is [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone is COc1c(C(=O)c2ccc(-n3cncn3)cc2Cl)c(C)nn1C.
What is the InChIKey of [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is SEFTVGQQBVBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-9-13(15(23-3)20(2)19-9)14(22)11-5-4-10(6-12(11)16)21-8-17-7-18-21/h4-8H,1-3H3.
What are the key properties of [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone?
[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 331.76 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 54301090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).