ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate

C31H38N4O4 — CID 68654735

IUPACethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate
SMILESCCCn1nc(Cc2ccc(C)cc2)cc1C(=O)OCC.CCOC(=O)c1cc(Cc2ccc(C)cc2)[nH]n1
InChIInChI=1S/C17H22N2O2.C14H16N2O2/c1-4-10-19-16(17(20)21-5-2)12-15(18-19)11-14-8-6-13(3)7-9-14;1-3-18-14(17)13-9-12(15-16-13)8-11-6-4-10(2)5-7-11/h6-9,12H,4-5,10-11H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyKTSPSHXPPDZWGD-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.85
Rot. Bonds10

About ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate

ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate (PubChem CID 68654735) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate
PubChem CID68654735
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nameethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate
SMILESCCCn1nc(Cc2ccc(C)cc2)cc1C(=O)OCC.CCOC(=O)c1cc(Cc2ccc(C)cc2)[nH]n1
InChIInChI=1S/C17H22N2O2.C14H16N2O2/c1-4-10-19-16(17(20)21-5-2)12-15(18-19)11-14-8-6-13(3)7-9-14;1-3-18-14(17)13-9-12(15-16-13)8-11-6-4-10(2)5-7-11/h6-9,12H,4-5,10-11H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyKTSPSHXPPDZWGD-UHFFFAOYSA-N
XLogP5.85
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate (CID 68654735) is ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate is CCCn1nc(Cc2ccc(C)cc2)cc1C(=O)OCC.CCOC(=O)c1cc(Cc2ccc(C)cc2)[nH]n1.
What is the InChIKey of ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate?
The InChIKey is KTSPSHXPPDZWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C14H16N2O2/c1-4-10-19-16(17(20)21-5-2)12-15(18-19)11-14-8-6-13(3)7-9-14;1-3-18-14(17)13-9-12(15-16-13)8-11-6-4-10(2)5-7-11/h6-9,12H,4-5,10-11H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate?
ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 68654735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).