N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine

C21H18N6O2 — CID 133467417

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C21H18N6O2/c1-25(21-22-12-19(13-23-21)27(28)29)14-17-15-26(18-10-6-3-7-11-18)24-20(17)16-8-4-2-5-9-16/h2-13,15H,14H2,1H3
InChIKeyLGIBCFVTDOSVDR-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.87
Rot. Bonds6

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine

N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine (PubChem CID 133467417) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine
PubChem CID133467417
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C21H18N6O2/c1-25(21-22-12-19(13-23-21)27(28)29)14-17-15-26(18-10-6-3-7-11-18)24-20(17)16-8-4-2-5-9-16/h2-13,15H,14H2,1H3
InChIKeyLGIBCFVTDOSVDR-UHFFFAOYSA-N
XLogP3.87
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
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

4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1-(1,3-diphenylpyrazol-4-yl)-N-methylmethanamine
CID 9331790
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24546593
5-chloro-4-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-1H-pyridazin-6-one
CID 55433804
(1R)-2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-1-phenylethanol
CID 31927363
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46655412
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55531708
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
2-[(1,3-diphenylpyrazol-4-yl)methyl-propylamino]-N,N-dimethylacetamide
CID 55912722
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine (CID 133467417) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine?
The InChIKey is LGIBCFVTDOSVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-25(21-22-12-19(13-23-21)27(28)29)14-17-15-26(18-10-6-3-7-11-18)24-20(17)16-8-4-2-5-9-16/h2-13,15H,14H2,1H3.
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine has a molecular weight of 386.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-nitropyrimidin-2-amine is sourced from PubChem (CID 133467417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).