ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate

C26H31N3O3 — CID 46090711

IUPACethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N(C)CC(C)C)cc2)n1
InChIInChI=1S/C26H31N3O3/c1-7-32-26(31)23-15-24(21-9-8-18(4)19(5)14-21)29(27-23)22-12-10-20(11-13-22)25(30)28(6)16-17(2)3/h8-15,17H,7,16H2,1-6H3
InChIKeyXWSYRWJRCAQQPK-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.06
Rot. Bonds7

About ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate

ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 46090711) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID46090711
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nameethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N(C)CC(C)C)cc2)n1
InChIInChI=1S/C26H31N3O3/c1-7-32-26(31)23-15-24(21-9-8-18(4)19(5)14-21)29(27-23)22-12-10-20(11-13-22)25(30)28(6)16-17(2)3/h8-15,17H,7,16H2,1-6H3
InChIKeyXWSYRWJRCAQQPK-UHFFFAOYSA-N
XLogP5.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46082337
ethyl 5-(4-ethylphenyl)-1-[4-[methyl(propyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090761
ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 46091224
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46089779
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46082544
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 93013460
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
CID 162257640
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate (CID 46090711) is ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N(C)CC(C)C)cc2)n1.
What is the InChIKey of ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is XWSYRWJRCAQQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-7-32-26(31)23-15-24(21-9-8-18(4)19(5)14-21)29(27-23)22-12-10-20(11-13-22)25(30)28(6)16-17(2)3/h8-15,17H,7,16H2,1-6H3.
What are the key properties of ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46090711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).