4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

C20H18ClN5O3 — CID 21027882

IUPAC4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1COc1nn(-c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClN5O3/c1-24-20(27)26(19(23-24)28-2)17-11-7-6-8-14(17)13-29-18-16(21)12-25(22-18)15-9-4-3-5-10-15/h3-12H,13H2,1-2H3
InChIKeyLPWURPRHCDUROC-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.00
Rot. Bonds6

About 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 21027882) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID21027882
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1COc1nn(-c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClN5O3/c1-24-20(27)26(19(23-24)28-2)17-11-7-6-8-14(17)13-29-18-16(21)12-25(22-18)15-9-4-3-5-10-15/h3-12H,13H2,1-2H3
InChIKeyLPWURPRHCDUROC-UHFFFAOYSA-N
XLogP3.00
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 21027888
ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 91320827
4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 23527602
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 21027875
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane
CID 91506737
4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 142049936
(2R)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(2-methoxyethyl)propanamide
CID 100829260
5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 14292613
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-[3-(2-fluorophenyl)propyl]acetamide
CID 100829206
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-cyclopentylacetamide
CID 100829183
2-(1-phenyl-3-phenylmethoxypyrazol-4-yl)acetic acid
CID 69430505
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(2-phenylethyl)propanamide
CID 110210597

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (CID 21027882) is 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1ccccc1COc1nn(-c2ccccc2)cc1Cl.
What is the InChIKey of 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is LPWURPRHCDUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-24-20(27)26(19(23-24)28-2)17-11-7-6-8-14(17)13-29-18-16(21)12-25(22-18)15-9-4-3-5-10-15/h3-12H,13H2,1-2H3.
What are the key properties of 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 411.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 21027882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).