(2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate

C17H19ClN2O3 — CID 167963360

IUPAC(2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCC1(COC(=O)c2ccn(-c3ccc(Cl)cc3)n2)CCCCO1
InChIInChI=1S/C17H19ClN2O3/c1-17(9-2-3-11-23-17)12-22-16(21)15-8-10-20(19-15)14-6-4-13(18)5-7-14/h4-8,10H,2-3,9,11-12H2,1H3
InChIKeyPOCREDKZNJJZTI-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.64
Rot. Bonds4

About (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate

(2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 167963360) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate
PubChem CID167963360
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCC1(COC(=O)c2ccn(-c3ccc(Cl)cc3)n2)CCCCO1
InChIInChI=1S/C17H19ClN2O3/c1-17(9-2-3-11-23-17)12-22-16(21)15-8-10-20(19-15)14-6-4-13(18)5-7-14/h4-8,10H,2-3,9,11-12H2,1H3
InChIKeyPOCREDKZNJJZTI-UHFFFAOYSA-N
XLogP3.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-chlorobenzyl)-1H-pyrazole-3-carboxylate
CID 5295704
Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxylate
CID 139071141
methyl 1-(2,6-dichlorobenzyl)-1H-pyrazole-3-carboxylate
CID 1512025
2-[[1-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 14801717
1H-Pyrazole-3-carboxylic acid, 1-(4-chlorophenyl)-5-phenyl-, ethyl ester
CID 3395134
Ethyl 1-phenyl-1H-pyrazole-3-carboxylate
CID 6424672
Ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 14129378
Ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 12886942
Ethyl 1-(4-chlorophenyl)-4-formyl-1H-pyrazole-3-carboxylate
CID 28811138
ethyl 1-(4-Chloro-3-fluorophenyl)pyrazole-3-carboxylate
CID 86720519
ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate
CID 130234510
ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate
CID 130234533

Frequently Asked Questions

What is the IUPAC name of (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate (CID 167963360) is (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate is CC1(COC(=O)c2ccn(-c3ccc(Cl)cc3)n2)CCCCO1.
What is the InChIKey of (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is POCREDKZNJJZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-17(9-2-3-11-23-17)12-22-16(21)15-8-10-20(19-15)14-6-4-13(18)5-7-14/h4-8,10H,2-3,9,11-12H2,1H3.
What are the key properties of (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
(2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-2-yl)methyl 1-(4-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 167963360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).