ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate

C24H25N3O2 — CID 19799548

IUPACethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C24H25N3O2/c1-3-5-11-21-15-23(24(28)29-4-2)26-27(21)17-18-12-13-22(20(14-18)16-25)19-9-7-6-8-10-19/h6-10,12-15H,3-5,11,17H2,1-2H3
InChIKeyUJBCVLBSRYGMKX-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.99
Rot. Bonds8

About ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate

ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 19799548) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID19799548
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Nameethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C24H25N3O2/c1-3-5-11-21-15-23(24(28)29-4-2)26-27(21)17-18-12-13-22(20(14-18)16-25)19-9-7-6-8-10-19/h6-10,12-15H,3-5,11,17H2,1-2H3
InChIKeyUJBCVLBSRYGMKX-UHFFFAOYSA-N
XLogP4.99
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 19799551
ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
CID 19792126
ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
CID 141430233
5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile
CID 174319947
ethane;5-ethyl-2-phenylbenzonitrile
CID 145394501
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 129034804
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
CID 19799547
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175265349

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate (CID 19799548) is ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate is CCCCc1cc(C(=O)OCC)nn1Cc1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is UJBCVLBSRYGMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-3-5-11-21-15-23(24(28)29-4-2)26-27(21)17-18-12-13-22(20(14-18)16-25)19-9-7-6-8-10-19/h6-10,12-15H,3-5,11,17H2,1-2H3.
What are the key properties of ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19799548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).