ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C23H21N5O3 — CID 55651692

IUPACethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(-n4ccnc4)cc3)cc2)c1C
InChIInChI=1S/C23H21N5O3/c1-3-31-23(30)21-14-25-28(16(21)2)20-8-4-17(5-9-20)22(29)26-18-6-10-19(11-7-18)27-13-12-24-15-27/h4-15H,3H2,1-2H3,(H,26,29)
InChIKeyRPCAMABAVKJBBK-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.80
Rot. Bonds6

About ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 55651692) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID55651692
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Nameethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(-n4ccnc4)cc3)cc2)c1C
InChIInChI=1S/C23H21N5O3/c1-3-31-23(30)21-14-25-28(16(21)2)20-8-4-17(5-9-20)22(29)26-18-6-10-19(11-7-18)27-13-12-24-15-27/h4-15H,3H2,1-2H3,(H,26,29)
InChIKeyRPCAMABAVKJBBK-UHFFFAOYSA-N
XLogP3.80
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 38044668
ethyl 1-[4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55894730
ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363369
ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 47055633
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
ethyl 5-methyl-1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 43072028
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CID 52636921
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 55651692) is ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(-n4ccnc4)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is RPCAMABAVKJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-3-31-23(30)21-14-25-28(16(21)2)20-8-4-17(5-9-20)22(29)26-18-6-10-19(11-7-18)27-13-12-24-15-27/h4-15H,3H2,1-2H3,(H,26,29).
What are the key properties of ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55651692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).