ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C24H25N5O3 — CID 56521489

IUPACethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCc2ccccc2Cn2ccnc2)C1
InChIInChI=1S/C24H25N5O3/c1-2-32-24(31)21-14-22(29(27-21)20-10-4-3-5-11-20)23(30)26-15-18-8-6-7-9-19(18)16-28-13-12-25-17-28/h3-13,17,22H,2,14-16H2,1H3,(H,26,30)
InChIKeyXNPGZGDFDWBHCB-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.75
Rot. Bonds8

About ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56521489) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56521489
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Nameethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCc2ccccc2Cn2ccnc2)C1
InChIInChI=1S/C24H25N5O3/c1-2-32-24(31)21-14-22(29(27-21)20-10-4-3-5-11-20)23(30)26-15-18-8-6-7-9-19(18)16-28-13-12-25-17-28/h3-13,17,22H,2,14-16H2,1H3,(H,26,30)
InChIKeyXNPGZGDFDWBHCB-UHFFFAOYSA-N
XLogP2.75
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 37287052
ethyl 2-phenyl-3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56507617
ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56506985
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522027
ethyl (3R)-3-[3-(2-hydroxyethoxy)propylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 97347195
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 71879421
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522520
ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 56508530

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56521489) is ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCc2ccccc2Cn2ccnc2)C1.
What is the InChIKey of ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is XNPGZGDFDWBHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-2-32-24(31)21-14-22(29(27-21)20-10-4-3-5-11-20)23(30)26-15-18-8-6-7-9-19(18)16-28-13-12-25-17-28/h3-13,17,22H,2,14-16H2,1H3,(H,26,30).
What are the key properties of ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56521489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).