3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide

C17H16N4O2 — CID 14198980

IUPAC3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide
SMILESNC(=O)n1[nH]c(=O)c(C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C17H16N4O2/c18-15-14(16(22)20-21(15)17(19)23)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,18H2,(H2,19,23)(H,20,22)
InChIKeyISEFLYVSJKIFOR-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.87
Rot. Bonds3

About 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide

3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide (PubChem CID 14198980) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide
PubChem CID14198980
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide
SMILESNC(=O)n1[nH]c(=O)c(C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C17H16N4O2/c18-15-14(16(22)20-21(15)17(19)23)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,18H2,(H2,19,23)(H,20,22)
InChIKeyISEFLYVSJKIFOR-UHFFFAOYSA-N
XLogP1.87
TPSA106.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide?
The IUPAC name of 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide (CID 14198980) is 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide.
What is the SMILES notation for 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide?
The canonical SMILES for 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide is NC(=O)n1[nH]c(=O)c(C(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide?
The InChIKey is ISEFLYVSJKIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-15-14(16(22)20-21(15)17(19)23)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,18H2,(H2,19,23)(H,20,22).
What are the key properties of 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide?
3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzhydryl-5-oxo-1H-pyrazole-2-carboxamide is sourced from PubChem (CID 14198980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).