2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile

C19H23N5O2 — CID 99801884

IUPAC2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
SMILESCC(C)c1cccc(-n2cc(O)c(C(=O)N3CCN(CC#N)CC3)n2)c1
InChIInChI=1S/C19H23N5O2/c1-14(2)15-4-3-5-16(12-15)24-13-17(25)18(21-24)19(26)23-10-8-22(7-6-20)9-11-23/h3-5,12-14,25H,7-11H2,1-2H3
InChIKeyYDJQJKXOFYCEFM-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile

2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile (PubChem CID 99801884) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
PubChem CID99801884
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
SMILESCC(C)c1cccc(-n2cc(O)c(C(=O)N3CCN(CC#N)CC3)n2)c1
InChIInChI=1S/C19H23N5O2/c1-14(2)15-4-3-5-16(12-15)24-13-17(25)18(21-24)19(26)23-10-8-22(7-6-20)9-11-23/h3-5,12-14,25H,7-11H2,1-2H3
InChIKeyYDJQJKXOFYCEFM-UHFFFAOYSA-N
XLogP1.98
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile (CID 99801884) is 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile is CC(C)c1cccc(-n2cc(O)c(C(=O)N3CCN(CC#N)CC3)n2)c1.
What is the InChIKey of 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The InChIKey is YDJQJKXOFYCEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-14(2)15-4-3-5-16(12-15)24-13-17(25)18(21-24)19(26)23-10-8-22(7-6-20)9-11-23/h3-5,12-14,25H,7-11H2,1-2H3.
What are the key properties of 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile has a molecular weight of 353.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 99801884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).