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

C14H18N4O2 — CID 79484505

IUPACN-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1[nH]ncc1CNC(C)C
InChIInChI=1S/C14H18N4O2/c1-9(2)15-7-11-8-16-17-14(11)13-6-12(18(19)20)5-4-10(13)3/h4-6,8-9,15H,7H2,1-3H3,(H,16,17)
InChIKeyRTUWYFFGTBZTRH-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.79
Rot. Bonds5

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

N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 79484505) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
PubChem CID79484505
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1[nH]ncc1CNC(C)C
InChIInChI=1S/C14H18N4O2/c1-9(2)15-7-11-8-16-17-14(11)13-6-12(18(19)20)5-4-10(13)3/h4-6,8-9,15H,7H2,1-3H3,(H,16,17)
InChIKeyRTUWYFFGTBZTRH-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-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79485569
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484672
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79485412
N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 114083286
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
2-methyl-N-[[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181462
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
CID 79530745
2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
CID 62588851
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (CID 79484505) is N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is Cc1ccc([N+](=O)[O-])cc1-c1[nH]ncc1CNC(C)C.
What is the InChIKey of N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is RTUWYFFGTBZTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(2)15-7-11-8-16-17-14(11)13-6-12(18(19)20)5-4-10(13)3/h4-6,8-9,15H,7H2,1-3H3,(H,16,17).
What are the key properties of N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(2-methyl-5-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-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79484505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).