5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile

C19H25FN4 — CID 86818123

IUPAC5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile
SMILESCCCc1c(NCCCC(C)(C)C#N)cnn1-c1cccc(F)c1
InChIInChI=1S/C19H25FN4/c1-4-7-18-17(22-11-6-10-19(2,3)14-21)13-23-24(18)16-9-5-8-15(20)12-16/h5,8-9,12-13,22H,4,6-7,10-11H2,1-3H3
InChIKeyJQQPRRFFNYZIFN-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.71
Rot. Bonds8

About 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile

5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile (PubChem CID 86818123) has the molecular formula C19H25FN4 and a molecular weight of 328.44 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile
PubChem CID86818123
Molecular FormulaC19H25FN4
Molecular Weight328.44 g/mol
Exact Mass328.21
IUPAC Name5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile
SMILESCCCc1c(NCCCC(C)(C)C#N)cnn1-c1cccc(F)c1
InChIInChI=1S/C19H25FN4/c1-4-7-18-17(22-11-6-10-19(2,3)14-21)13-23-24(18)16-9-5-8-15(20)12-16/h5,8-9,12-13,22H,4,6-7,10-11H2,1-3H3
InChIKeyJQQPRRFFNYZIFN-UHFFFAOYSA-N
XLogP4.71
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile (CID 86818123) is 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile is CCCc1c(NCCCC(C)(C)C#N)cnn1-c1cccc(F)c1.
What is the InChIKey of 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile?
The InChIKey is JQQPRRFFNYZIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4/c1-4-7-18-17(22-11-6-10-19(2,3)14-21)13-23-24(18)16-9-5-8-15(20)12-16/h5,8-9,12-13,22H,4,6-7,10-11H2,1-3H3.
What are the key properties of 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile?
5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile has a molecular weight of 328.44 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]amino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 86818123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).