1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine

C16H18N6O2 — CID 133375375

IUPAC1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine
SMILESCc1ccn(-c2ccccc2CNc2c([N+](=O)[O-])c(C)nn2C)n1
InChIInChI=1S/C16H18N6O2/c1-11-8-9-21(18-11)14-7-5-4-6-13(14)10-17-16-15(22(23)24)12(2)19-20(16)3/h4-9,17H,10H2,1-3H3
InChIKeyWWJUSTJSLXENKE-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.74
Rot. Bonds5

About 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine

1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine (PubChem CID 133375375) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine
PubChem CID133375375
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine
SMILESCc1ccn(-c2ccccc2CNc2c([N+](=O)[O-])c(C)nn2C)n1
InChIInChI=1S/C16H18N6O2/c1-11-8-9-21(18-11)14-7-5-4-6-13(14)10-17-16-15(22(23)24)12(2)19-20(16)3/h4-9,17H,10H2,1-3H3
InChIKeyWWJUSTJSLXENKE-UHFFFAOYSA-N
XLogP2.74
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133375415
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414488
1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
CID 71883178
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 133375460
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
1,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 63280496
4-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]benzonitrile
CID 133375330
6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133375266

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine (CID 133375375) is 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine is Cc1ccn(-c2ccccc2CNc2c([N+](=O)[O-])c(C)nn2C)n1.
What is the InChIKey of 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine?
The InChIKey is WWJUSTJSLXENKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-11-8-9-21(18-11)14-7-5-4-6-13(14)10-17-16-15(22(23)24)12(2)19-20(16)3/h4-9,17H,10H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine?
1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine has a molecular weight of 326.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 133375375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).