1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one

C16H21N4OP — CID 171540643

IUPAC1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(c2nn(-c3ccc(CP)cc3)cc2N)C1=O
InChIInChI=1S/C16H21N4OP/c1-16(2)7-8-19(15(16)21)14-13(17)9-20(18-14)12-5-3-11(10-22)4-6-12/h3-6,9H,7-8,10,17,22H2,1-2H3
InChIKeyNOUNDCLIHKAJOU-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.59
Rot. Bonds3

About 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one

1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one (PubChem CID 171540643) has the molecular formula C16H21N4OP and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one
PubChem CID171540643
Molecular FormulaC16H21N4OP
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(c2nn(-c3ccc(CP)cc3)cc2N)C1=O
InChIInChI=1S/C16H21N4OP/c1-16(2)7-8-19(15(16)21)14-13(17)9-20(18-14)12-5-3-11(10-22)4-6-12/h3-6,9H,7-8,10,17,22H2,1-2H3
InChIKeyNOUNDCLIHKAJOU-UHFFFAOYSA-N
XLogP2.59
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one (CID 171540643) is 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one is CC1(C)CCN(c2nn(-c3ccc(CP)cc3)cc2N)C1=O.
What is the InChIKey of 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one?
The InChIKey is NOUNDCLIHKAJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4OP/c1-16(2)7-8-19(15(16)21)14-13(17)9-20(18-14)12-5-3-11(10-22)4-6-12/h3-6,9H,7-8,10,17,22H2,1-2H3.
What are the key properties of 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one?
1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one has a molecular weight of 316.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-[4-(phosphanylmethyl)phenyl]pyrazol-3-yl]-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 171540643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).