3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile

C10H9N4OP — CID 135183649

IUPAC3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1ccc(OP)cc1
InChIInChI=1S/C10H9N4OP/c11-5-8-9(13-14-10(8)12)6-1-3-7(15-16)4-2-6/h1-4H,16H2,(H3,12,13,14)
InChIKeyVWVVCQIVIHSBRW-UHFFFAOYSA-N
MW232.18 g/mol
LogP1.70
Rot. Bonds2

About 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile

3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile (PubChem CID 135183649) has the molecular formula C10H9N4OP and a molecular weight of 232.18 g/mol. Its IUPAC name is 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile
PubChem CID135183649
Molecular FormulaC10H9N4OP
Molecular Weight232.18 g/mol
Exact Mass232.05
IUPAC Name3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1ccc(OP)cc1
InChIInChI=1S/C10H9N4OP/c11-5-8-9(13-14-10(8)12)6-1-3-7(15-16)4-2-6/h1-4H,16H2,(H3,12,13,14)
InChIKeyVWVVCQIVIHSBRW-UHFFFAOYSA-N
XLogP1.70
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
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 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile (CID 135183649) is 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1-c1ccc(OP)cc1.
What is the InChIKey of 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is VWVVCQIVIHSBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N4OP/c11-5-8-9(13-14-10(8)12)6-1-3-7(15-16)4-2-6/h1-4H,16H2,(H3,12,13,14).
What are the key properties of 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 232.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-phosphanyloxyphenyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 135183649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).