N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine

C12H13ClN4O2 — CID 62902136

IUPACN-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13ClN4O2/c1-8(2)16-7-10(6-14-16)15-11-4-3-9(13)5-12(11)17(18)19/h3-8,15H,1-2H3
InChIKeyCOPZRPCQCWPTHS-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.77
Rot. Bonds4

About N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine

N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (PubChem CID 62902136) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
PubChem CID62902136
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC NameN-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13ClN4O2/c1-8(2)16-7-10(6-14-16)15-11-4-3-9(13)5-12(11)17(18)19/h3-8,15H,1-2H3
InChIKeyCOPZRPCQCWPTHS-UHFFFAOYSA-N
XLogP3.77
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66079345
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
CID 133276004
N-(2,3-difluoro-6-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904621
N-(4-chloro-2-nitrophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538442
N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 63669987
5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
CID 103471615
3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
CID 12888773
2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide
CID 103730947
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62903195

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (CID 62902136) is N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine is CC(C)n1cc(Nc2ccc(Cl)cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The InChIKey is COPZRPCQCWPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-8(2)16-7-10(6-14-16)15-11-4-3-9(13)5-12(11)17(18)19/h3-8,15H,1-2H3.
What are the key properties of N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine has a molecular weight of 280.72 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 62902136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).