4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol

C7H11N3S — CID 170477711

IUPAC4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol
SMILESNc1cc(C=CCCS)[nH]n1
InChIInChI=1S/C7H11N3S/c8-7-5-6(9-10-7)3-1-2-4-11/h1,3,5,11H,2,4H2,(H3,8,9,10)
InChIKeyAXGNCXOILIEPRZ-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.33
Rot. Bonds3

About 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol

4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol (PubChem CID 170477711) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol
PubChem CID170477711
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol
SMILESNc1cc(C=CCCS)[nH]n1
InChIInChI=1S/C7H11N3S/c8-7-5-6(9-10-7)3-1-2-4-11/h1,3,5,11H,2,4H2,(H3,8,9,10)
InChIKeyAXGNCXOILIEPRZ-UHFFFAOYSA-N
XLogP1.33
TPSA54.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 90117477
CID 90117477
3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
CID 123762554
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]butanimidamide
CID 123974230
5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrazol-3-amine
CID 129048961
5-ethenyl-1H-pyrazol-3-amine
CID 144709176
2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine
CID 163642081
5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
CID 171036985
5-[(methylsulfanyl)methyl]-1H-pyrazol-3-amine
CID 117215907
(3-amino-1H-pyrazol-5-yl)methanethiol
CID 117215921
(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenethiol
CID 144153230
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1H-pyrazol-3-amine
CID 144934454
5-(pent-1-en-1-yl)-1H-pyrazol-3-amine
CID 165676460

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol (CID 170477711) is 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol is Nc1cc(C=CCCS)[nH]n1.
What is the InChIKey of 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol?
The InChIKey is AXGNCXOILIEPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-7-5-6(9-10-7)3-1-2-4-11/h1,3,5,11H,2,4H2,(H3,8,9,10).
What are the key properties of 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol?
4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol has a molecular weight of 169.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170477711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).