butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile

C19H26N4S — CID 143605010

IUPACbutane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile
SMILESC=C/C=N\c1c(CC)c(-c2ccc(C#N)s2)nn1CC.CCCC
InChIInChI=1S/C15H16N4S.C4H10/c1-4-9-17-15-12(5-2)14(18-19(15)6-3)13-8-7-11(10-16)20-13;1-3-4-2/h4,7-9H,1,5-6H2,2-3H3;3-4H2,1-2H3/b17-9-;
InChIKeyYGMIINRSNDZWSE-WPTDRQDKSA-N
MW342.51 g/mol
LogP5.76
Rot. Bonds6

About butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile

butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile (PubChem CID 143605010) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Namebutane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile
PubChem CID143605010
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Namebutane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile
SMILESC=C/C=N\c1c(CC)c(-c2ccc(C#N)s2)nn1CC.CCCC
InChIInChI=1S/C15H16N4S.C4H10/c1-4-9-17-15-12(5-2)14(18-19(15)6-3)13-8-7-11(10-16)20-13;1-3-4-2/h4,7-9H,1,5-6H2,2-3H3;3-4H2,1-2H3/b17-9-;
InChIKeyYGMIINRSNDZWSE-WPTDRQDKSA-N
XLogP5.76
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile?
The IUPAC name of butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile (CID 143605010) is butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile is C=C/C=N\c1c(CC)c(-c2ccc(C#N)s2)nn1CC.CCCC.
What is the InChIKey of butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile?
The InChIKey is YGMIINRSNDZWSE-WPTDRQDKSA-N. The full InChI is InChI=1S/C15H16N4S.C4H10/c1-4-9-17-15-12(5-2)14(18-19(15)6-3)13-8-7-11(10-16)20-13;1-3-4-2/h4,7-9H,1,5-6H2,2-3H3;3-4H2,1-2H3/b17-9-;.
What are the key properties of butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile?
butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile has a molecular weight of 342.51 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-[1,4-diethyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 143605010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).