ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C25H26N4O4 — CID 38045600

IUPACethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(Cc3ccc(C(N)=O)cc3)C3CC3)cc2)c1C
InChIInChI=1S/C25H26N4O4/c1-3-33-25(32)22-14-27-29(16(22)2)21-10-8-19(9-11-21)24(31)28(20-12-13-20)15-17-4-6-18(7-5-17)23(26)30/h4-11,14,20H,3,12-13,15H2,1-2H3,(H2,26,30)
InChIKeyKXOKQVCVKAMTNW-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.26
Rot. Bonds8

About ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 38045600) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID38045600
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(Cc3ccc(C(N)=O)cc3)C3CC3)cc2)c1C
InChIInChI=1S/C25H26N4O4/c1-3-33-25(32)22-14-27-29(16(22)2)21-10-8-19(9-11-21)24(31)28(20-12-13-20)15-17-4-6-18(7-5-17)23(26)30/h4-11,14,20H,3,12-13,15H2,1-2H3,(H2,26,30)
InChIKeyKXOKQVCVKAMTNW-UHFFFAOYSA-N
XLogP3.26
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38032998
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CID 31972366
ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 56534735
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31975222
ethyl 1-[4-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 97029295
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 51133376
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
1-(4-carbamoylphenyl)-5-methylpyrazole-4-carbonyl chloride
CID 121003901
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 38045600) is ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N(Cc3ccc(C(N)=O)cc3)C3CC3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is KXOKQVCVKAMTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-33-25(32)22-14-27-29(16(22)2)21-10-8-19(9-11-21)24(31)28(20-12-13-20)15-17-4-6-18(7-5-17)23(26)30/h4-11,14,20H,3,12-13,15H2,1-2H3,(H2,26,30).
What are the key properties of ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 38045600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).