(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H17ClN2O4 — CID 9194179

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H17ClN2O4/c1-13-15(19(21)23(22-13)14-7-3-2-4-8-14)11-26-20(24)18-12-25-16-9-5-6-10-17(16)27-18/h2-10,18H,11-12H2,1H3/t18-/m0/s1
InChIKeyWGJGUVLAICWZSF-SFHVURJKSA-N
MW384.82 g/mol
LogP3.72
Rot. Bonds4

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9194179) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9194179
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H17ClN2O4/c1-13-15(19(21)23(22-13)14-7-3-2-4-8-14)11-26-20(24)18-12-25-16-9-5-6-10-17(16)27-18/h2-10,18H,11-12H2,1H3/t18-/m0/s1
InChIKeyWGJGUVLAICWZSF-SFHVURJKSA-N
XLogP3.72
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407283
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60528977
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate
CID 78851985
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 9194177
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate
CID 27677382
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3911610
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
CID 46540414
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506732
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9194179) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is WGJGUVLAICWZSF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-13-15(19(21)23(22-13)14-7-3-2-4-8-14)11-26-20(24)18-12-25-16-9-5-6-10-17(16)27-18/h2-10,18H,11-12H2,1H3/t18-/m0/s1.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9194179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).