5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride

C10H12Cl3N5O — CID 158010113

IUPAC5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride
SMILESC=CC(=O)Cc1cn[nH]c1Cl.Cl.Nc1cn[nH]c1Cl
InChIInChI=1S/C7H7ClN2O.C3H4ClN3.ClH/c1-2-6(11)3-5-4-9-10-7(5)8;4-3-2(5)1-6-7-3;/h2,4H,1,3H2,(H,9,10);1H,5H2,(H,6,7);1H
InChIKeyDWMAABCACHBPRW-UHFFFAOYSA-N
MW324.60 g/mol
LogP2.43
Rot. Bonds3

About 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride

5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride (PubChem CID 158010113) has the molecular formula C10H12Cl3N5O and a molecular weight of 324.60 g/mol. Its IUPAC name is 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride.

Molecular Properties

Compound Name5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride
PubChem CID158010113
Molecular FormulaC10H12Cl3N5O
Molecular Weight324.60 g/mol
Exact Mass323.01
IUPAC Name5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride
SMILESC=CC(=O)Cc1cn[nH]c1Cl.Cl.Nc1cn[nH]c1Cl
InChIInChI=1S/C7H7ClN2O.C3H4ClN3.ClH/c1-2-6(11)3-5-4-9-10-7(5)8;4-3-2(5)1-6-7-3;/h2,4H,1,3H2,(H,9,10);1H,5H2,(H,6,7);1H
InChIKeyDWMAABCACHBPRW-UHFFFAOYSA-N
XLogP2.43
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.60
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5-amino-1H-pyrazol-4-yl)methyl]prop-2-enamide
CID 79531497
5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrazol-4-amine
CID 174193718
1-(5-chloro-1H-pyrazol-4-yl)-2-methylpropan-2-amine
CID 84766576
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
4-(methylsulfonylmethyl)-1H-pyrazole-5-carboxamide
CID 175853989
5-chloro-1H-pyrazol-4-ol
CID 117232822
2-(5-amino-1H-pyrazol-4-yl)ethyl acetate;hydrochloride
CID 162254126
1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one
CID 67851022
2-(5-methylsulfinyl-1H-pyrazol-4-yl)acetamide
CID 155432030
4-amino-N-(2-prop-2-enylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 63103213
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-chlorobenzamide
CID 79530127
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,4-dichlorobenzamide
CID 79530307

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride?
The IUPAC name of 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride (CID 158010113) is 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride.
What is the SMILES notation for 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride?
The canonical SMILES for 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride is C=CC(=O)Cc1cn[nH]c1Cl.Cl.Nc1cn[nH]c1Cl.
What is the InChIKey of 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride?
The InChIKey is DWMAABCACHBPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O.C3H4ClN3.ClH/c1-2-6(11)3-5-4-9-10-7(5)8;4-3-2(5)1-6-7-3;/h2,4H,1,3H2,(H,9,10);1H,5H2,(H,6,7);1H.
What are the key properties of 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride?
5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride has a molecular weight of 324.60 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-pyrazol-4-amine;1-(5-chloro-1H-pyrazol-4-yl)but-3-en-2-one;hydrochloride is sourced from PubChem (CID 158010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).