N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide

C20H21N5O2 — CID 131990206

IUPACN-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESNc1cccc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C20H21N5O2/c21-16-9-4-8-15(12-16)19(26)22-10-5-11-23-20(27)18-13-17(24-25-18)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11,21H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyJCBOHOGOVFQYSA-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.21
Rot. Bonds7

About N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 131990206) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID131990206
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESNc1cccc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C20H21N5O2/c21-16-9-4-8-15(12-16)19(26)22-10-5-11-23-20(27)18-13-17(24-25-18)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11,21H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyJCBOHOGOVFQYSA-UHFFFAOYSA-N
XLogP2.21
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392945
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
4-phenyl-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131990295
N-(5-hydroxy-4-methylpentyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 103862071
5-hydroxy-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131991761
N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 131990274
N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1,3-thiazole-2-carboxamide
CID 122190961
N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 131990284
3-[(3-aminobenzoyl)amino]-N-[3-[[3-[(3-aminobenzoyl)amino]-5-benzamidobenzoyl]amino]propyl]-5-benzamidobenzamide
CID 10259687
3-amino-N-(3-phenoxypropyl)benzamide
CID 62074463
3-amino-N-(4-phenylbutyl)benzamide;hydrochloride
CID 19353694
N'-(3-methylbenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 26823847

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 131990206) is N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is Nc1cccc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is JCBOHOGOVFQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-16-9-4-8-15(12-16)19(26)22-10-5-11-23-20(27)18-13-17(24-25-18)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11,21H2,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 131990206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).