2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine

C10H15ClN4O2 — CID 103072475

IUPAC2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15ClN4O2/c1-7(2)12-4-8(3)5-14-6-9(11)10(13-14)15(16)17/h6-7,12H,3-5H2,1-2H3
InChIKeySIVWVZIVMABMQO-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.00
Rot. Bonds6

About 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine

2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine (PubChem CID 103072475) has the molecular formula C10H15ClN4O2 and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
PubChem CID103072475
Molecular FormulaC10H15ClN4O2
Molecular Weight258.71 g/mol
Exact Mass258.09
IUPAC Name2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15ClN4O2/c1-7(2)12-4-8(3)5-14-6-9(11)10(13-14)15(16)17/h6-7,12H,3-5H2,1-2H3
InChIKeySIVWVZIVMABMQO-UHFFFAOYSA-N
XLogP2.00
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103072473
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073978
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
CID 79391273
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine (CID 103072475) is 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine is C=C(CNC(C)C)Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is SIVWVZIVMABMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O2/c1-7(2)12-4-8(3)5-14-6-9(11)10(13-14)15(16)17/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine?
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 258.71 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 103072475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).