5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile

C19H20N6O — CID 75420437

IUPAC5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile
SMILESC#CCCN1CCN(C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC1
InChIInChI=1S/C19H20N6O/c1-2-3-7-23-8-10-24(11-9-23)19(26)15-5-4-6-17(12-15)25-18(21)16(13-20)14-22-25/h1,4-6,12,14H,3,7-11,21H2
InChIKeyBOFTYGCVJADEGL-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.11
Rot. Bonds4

About 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile

5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 75420437) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile
PubChem CID75420437
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile
SMILESC#CCCN1CCN(C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC1
InChIInChI=1S/C19H20N6O/c1-2-3-7-23-8-10-24(11-9-23)19(26)15-5-4-6-17(12-15)25-18(21)16(13-20)14-22-25/h1,4-6,12,14H,3,7-11,21H2
InChIKeyBOFTYGCVJADEGL-UHFFFAOYSA-N
XLogP1.11
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
CID 143248982
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
3-(5-amino-4-cyanopyrazol-1-yl)-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 167909039
3-(5-amino-4-cyanopyrazol-1-yl)-N-methyl-N-(4-phenylphenyl)benzamide
CID 99812111
4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 56795462
(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone
CID 71882614
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile (CID 75420437) is 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile is C#CCCN1CCN(C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC1.
What is the InChIKey of 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is BOFTYGCVJADEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-2-3-7-23-8-10-24(11-9-23)19(26)15-5-4-6-17(12-15)25-18(21)16(13-20)14-22-25/h1,4-6,12,14H,3,7-11,21H2.
What are the key properties of 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile?
5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 75420437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).