5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide

C23H27N5O5 — CID 46549204

IUPAC5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESCCCCOc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(C(N)=O)C2)cc1OC
InChIInChI=1S/C23H27N5O5/c1-3-4-12-33-19-11-10-15(13-20(19)32-2)22(30)25-26-23(31)17-14-18(21(24)29)28(27-17)16-8-6-5-7-9-16/h5-11,13,18H,3-4,12,14H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)
InChIKeyPEJZAOCPQBOHBO-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.76
Rot. Bonds9

About 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide

5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide (PubChem CID 46549204) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
PubChem CID46549204
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESCCCCOc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(C(N)=O)C2)cc1OC
InChIInChI=1S/C23H27N5O5/c1-3-4-12-33-19-11-10-15(13-20(19)32-2)22(30)25-26-23(31)17-14-18(21(24)29)28(27-17)16-8-6-5-7-9-16/h5-11,13,18H,3-4,12,14H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)
InChIKeyPEJZAOCPQBOHBO-UHFFFAOYSA-N
XLogP1.76
TPSA135.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
N'-(4-butoxy-3-methoxybenzoyl)naphthalene-1-carbohydrazide
CID 26621633
N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide
CID 24553487
N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 8889507
N'-(4-butoxy-3-methoxybenzoyl)furan-3-carbohydrazide
CID 25442733
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
4-butoxy-3-methoxy-N'-(2-phenylsulfanylpropanoyl)benzohydrazide
CID 24553439
N'-(4-butoxy-3-methoxybenzoyl)-2-methyl-6-phenylpyridine-3-carbohydrazide
CID 24531698
4-butoxy-3-methoxybenzamide
CID 47102628
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
N-(2-amino-2-oxoethyl)-4-butoxy-3-methoxybenzamide
CID 9295314

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide (CID 46549204) is 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide is CCCCOc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(C(N)=O)C2)cc1OC.
What is the InChIKey of 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is PEJZAOCPQBOHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-3-4-12-33-19-11-10-15(13-20(19)32-2)22(30)25-26-23(31)17-14-18(21(24)29)28(27-17)16-8-6-5-7-9-16/h5-11,13,18H,3-4,12,14H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31).
What are the key properties of 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 46549204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).