N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine

C14H17ClN4O2 — CID 82866046

IUPACN-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(-c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)16-9-10-6-7-18(17-10)11-4-5-13(19(20)21)12(15)8-11/h4-8,16H,9H2,1-3H3
InChIKeyYXWCWUXDGLPXIL-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.32
Rot. Bonds4

About N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine

N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 82866046) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID82866046
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(-c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)16-9-10-6-7-18(17-10)11-4-5-13(19(20)21)12(15)8-11/h4-8,16H,9H2,1-3H3
InChIKeyYXWCWUXDGLPXIL-UHFFFAOYSA-N
XLogP3.32
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.32
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-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 107370963
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204679
N-[[1-(3-bromo-4-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 104781888
N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 82844452
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889910
[1-(4-bromo-3-nitrophenyl)pyrazol-3-yl]methanol
CID 79767408
1-(3-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 82865004
2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 169091581
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine (CID 82866046) is N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccn(-c2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is YXWCWUXDGLPXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-14(2,3)16-9-10-6-7-18(17-10)11-4-5-13(19(20)21)12(15)8-11/h4-8,16H,9H2,1-3H3.
What are the key properties of N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 308.77 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 82866046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).