2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile

C20H25N5O — CID 70758341

IUPAC2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCCCc1cc(C(=O)N2CCN(Cc3ccccc3C#N)CC2)n(C)n1
InChIInChI=1S/C20H25N5O/c1-3-6-18-13-19(23(2)22-18)20(26)25-11-9-24(10-12-25)15-17-8-5-4-7-16(17)14-21/h4-5,7-8,13H,3,6,9-12,15H2,1-2H3
InChIKeyHSRRDGVXNJXIRW-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.20
Rot. Bonds5

About 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile

2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 70758341) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID70758341
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCCCc1cc(C(=O)N2CCN(Cc3ccccc3C#N)CC2)n(C)n1
InChIInChI=1S/C20H25N5O/c1-3-6-18-13-19(23(2)22-18)20(26)25-11-9-24(10-12-25)15-17-8-5-4-7-16(17)14-21/h4-5,7-8,13H,3,6,9-12,15H2,1-2H3
InChIKeyHSRRDGVXNJXIRW-UHFFFAOYSA-N
XLogP2.20
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)-[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 70715600
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 134703564
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
CID 22594039
(1-methyl-3-propylpyrazol-5-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70706570
[3-(3-methylphenyl)piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 70767661
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 70758341) is 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile is CCCc1cc(C(=O)N2CCN(Cc3ccccc3C#N)CC2)n(C)n1.
What is the InChIKey of 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is HSRRDGVXNJXIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-3-6-18-13-19(23(2)22-18)20(26)25-11-9-24(10-12-25)15-17-8-5-4-7-16(17)14-21/h4-5,7-8,13H,3,6,9-12,15H2,1-2H3.
What are the key properties of 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70758341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).