5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole

C9H12N2S — CID 143084168

IUPAC5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole
SMILESC=C/C(C)=C\c1[nH]ncc1SC
InChIInChI=1S/C9H12N2S/c1-4-7(2)5-8-9(12-3)6-10-11-8/h4-6H,1H2,2-3H3,(H,10,11)/b7-5-
InChIKeyILFBNBPQDQJWAC-ALCCZGGFSA-N
MW180.28 g/mol
LogP2.72
Rot. Bonds3

About 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole

5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole (PubChem CID 143084168) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole
PubChem CID143084168
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole
SMILESC=C/C(C)=C\c1[nH]ncc1SC
InChIInChI=1S/C9H12N2S/c1-4-7(2)5-8-9(12-3)6-10-11-8/h4-6H,1H2,2-3H3,(H,10,11)/b7-5-
InChIKeyILFBNBPQDQJWAC-ALCCZGGFSA-N
XLogP2.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrazol-4-amine
CID 174193718
5-ethenyl-4-prop-1-en-2-yl-1H-pyrazole
CID 143124690
5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane
CID 177158816
N-[5-[(E)-2-fluoroprop-1-enyl]-1H-pyrazol-4-yl]methanimine
CID 130344287
3-[(1Z)-2-methylbuta-1,3-dienyl]pyridine
CID 45079882
4,5-bis(ethenyl)-1H-pyrazole;ethane;molecular hydrogen
CID 142810838
5-methylsulfanyl-1H-triazin-6-one
CID 70561302
5-[(Z)-but-1-enyl]-4-ethenyl-1H-pyrazole
CID 167231357
5-[(Z)-prop-1-enyl]-4-prop-1-en-2-yl-1H-pyrazole
CID 155741579
(Z)-2-(4-ethenyl-1H-pyrazol-5-yl)ethenamine
CID 129204058
(4E,5E)-4-but-3-en-2-ylidene-5-ethylidene-1H-pyrazole;ethane
CID 143334506
5-buta-1,3-dien-2-yl-4-methyl-1H-pyrazole
CID 123564030

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole?
The IUPAC name of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole (CID 143084168) is 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole is C=C/C(C)=C\c1[nH]ncc1SC.
What is the InChIKey of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole?
The InChIKey is ILFBNBPQDQJWAC-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H12N2S/c1-4-7(2)5-8-9(12-3)6-10-11-8/h4-6H,1H2,2-3H3,(H,10,11)/b7-5-.
What are the key properties of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole?
5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole has a molecular weight of 180.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 143084168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).