1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine

C7H13N5 — CID 21018100

IUPAC1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine
SMILESNC/C=C/Cn1ncc(N)c1N
InChIInChI=1S/C7H13N5/c8-3-1-2-4-12-7(10)6(9)5-11-12/h1-2,5H,3-4,8-10H2/b2-1+
InChIKeyRADNORZGRPTLGI-OWOJBTEDSA-N
MW167.22 g/mol
LogP-0.44
Rot. Bonds3

About 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine

1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine (PubChem CID 21018100) has the molecular formula C7H13N5 and a molecular weight of 167.22 g/mol. Its IUPAC name is 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine
PubChem CID21018100
Molecular FormulaC7H13N5
Molecular Weight167.22 g/mol
Exact Mass167.12
IUPAC Name1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine
SMILESNC/C=C/Cn1ncc(N)c1N
InChIInChI=1S/C7H13N5/c8-3-1-2-4-12-7(10)6(9)5-11-12/h1-2,5H,3-4,8-10H2/b2-1+
InChIKeyRADNORZGRPTLGI-OWOJBTEDSA-N
XLogP-0.44
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-1H-pyrazol-5-amine
CID 337310
1-(propan-2-yl)-1H-pyrazol-5-amine
CID 1090341
1-(butan-2-yl)-1H-pyrazol-5-amine
CID 3762483
N-Isopropyl 4,5-diamino pyrazole sulfate
CID 18541936
1-Propyl-1H-pyrazol-5-amine
CID 1084923
1-methyl-1H-pyrazole-4,5-diamine hydrochloride
CID 68601034
1-Methyl-1H-pyrazole-3,4-diamine dihydrochloride
CID 75531037
1-cyclopropyl-1H-pyrazol-5-amine
CID 83382906
N-(2-Aminoethyl)-1-methyl-1H-pyrazol-3-amine
CID 84076076
1-Methyl-1H-pyrazole-4,5-diamine
CID 10290764
2-(4,5-Diamino-1H-pyrazol-1-yl)ethan-1-ol
CID 10290847
1-Ethyl-4-nitrosopyrazol-5-amine;hydrochloride
CID 353773

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine?
The IUPAC name of 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine (CID 21018100) is 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine?
The canonical SMILES for 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine is NC/C=C/Cn1ncc(N)c1N.
What is the InChIKey of 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine?
The InChIKey is RADNORZGRPTLGI-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H13N5/c8-3-1-2-4-12-7(10)6(9)5-11-12/h1-2,5H,3-4,8-10H2/b2-1+.
What are the key properties of 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine?
1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine has a molecular weight of 167.22 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-aminobut-2-enyl]pyrazole-4,5-diamine is sourced from PubChem (CID 21018100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).