3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C22H15N9 — CID 169345417

IUPAC3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(-c2ccnc3c(-c4ccccc4)cnn23)c1)c1nn[nH]n1
InChIInChI=1S/C22H15N9/c23-12-17(21-27-29-30-28-21)13-25-18-8-4-7-16(11-18)20-9-10-24-22-19(14-26-31(20)22)15-5-2-1-3-6-15/h1-11,13-14,25H,(H,27,28,29,30)
InChIKeyOJUACNAZWFCWLX-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.55
Rot. Bonds5

About 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345417) has the molecular formula C22H15N9 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345417
Molecular FormulaC22H15N9
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(-c2ccnc3c(-c4ccccc4)cnn23)c1)c1nn[nH]n1
InChIInChI=1S/C22H15N9/c23-12-17(21-27-29-30-28-21)13-25-18-8-4-7-16(11-18)20-9-10-24-22-19(14-26-31(20)22)15-5-2-1-3-6-15/h1-11,13-14,25H,(H,27,28,29,30)
InChIKeyOJUACNAZWFCWLX-UHFFFAOYSA-N
XLogP3.55
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345417) is 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc(-c2ccnc3c(-c4ccccc4)cnn23)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is OJUACNAZWFCWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N9/c23-12-17(21-27-29-30-28-21)13-25-18-8-4-7-16(11-18)20-9-10-24-22-19(14-26-31(20)22)15-5-2-1-3-6-15/h1-11,13-14,25H,(H,27,28,29,30).
What are the key properties of 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 405.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).