N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine

C14H18N4O2 — CID 79485569

IUPACN-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2[nH]ncc2CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-9(2)15-7-12-8-16-17-14(12)11-5-4-10(3)13(6-11)18(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,16,17)
InChIKeyHHEDCMRJPXUREB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.79
Rot. Bonds5

About N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine

N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 79485569) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
PubChem CID79485569
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2[nH]ncc2CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-9(2)15-7-12-8-16-17-14(12)11-5-4-10(3)13(6-11)18(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,16,17)
InChIKeyHHEDCMRJPXUREB-UHFFFAOYSA-N
XLogP2.79
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484672
2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79490632
N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484505
N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239426
N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 114083286
N-[[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484999
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 106759036
2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal
CID 174592126
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-1-(4-fluorophenyl)-1-pyridin-4-ylmethanamine
CID 45218220
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4653228
N-ethyl-1-[5-(4-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181699

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (CID 79485569) is N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is Cc1ccc(-c2[nH]ncc2CNC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is HHEDCMRJPXUREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(2)15-7-12-8-16-17-14(12)11-5-4-10(3)13(6-11)18(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,16,17).
What are the key properties of N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 274.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79485569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).