methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate

C12H13ClN2O2 — CID 19852123

IUPACmethyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CNN=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c1-12(11(16)17-2)7-14-15-10(12)8-3-5-9(13)6-4-8/h3-6,14H,7H2,1-2H3
InChIKeyXBNDYMBHESIFAP-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.83
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate

methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate (PubChem CID 19852123) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate
PubChem CID19852123
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CNN=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c1-12(11(16)17-2)7-14-15-10(12)8-3-5-9(13)6-4-8/h3-6,14H,7H2,1-2H3
InChIKeyXBNDYMBHESIFAP-UHFFFAOYSA-N
XLogP1.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate (CID 19852123) is methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate is COC(=O)C1(C)CNN=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate?
The InChIKey is XBNDYMBHESIFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(11(16)17-2)7-14-15-10(12)8-3-5-9(13)6-4-8/h3-6,14H,7H2,1-2H3.
What are the key properties of methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate?
methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 19852123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).