methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate

C19H18N4O4 — CID 133464015

IUPACmethyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2cn(C)nc2-c2ccccc2)c1
InChIInChI=1S/C19H18N4O4/c1-22-12-15(18(21-22)13-6-4-3-5-7-13)11-20-16-10-14(19(24)27-2)8-9-17(16)23(25)26/h3-10,12,20H,11H2,1-2H3
InChIKeyROIFETSHQBECRL-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.39
Rot. Bonds6

About methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate

methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate (PubChem CID 133464015) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
PubChem CID133464015
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Namemethyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2cn(C)nc2-c2ccccc2)c1
InChIInChI=1S/C19H18N4O4/c1-22-12-15(18(21-22)13-6-4-3-5-7-13)11-20-16-10-14(19(24)27-2)8-9-17(16)23(25)26/h3-10,12,20H,11H2,1-2H3
InChIKeyROIFETSHQBECRL-UHFFFAOYSA-N
XLogP3.39
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.39
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

2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate (CID 133464015) is methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCc2cn(C)nc2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate?
The InChIKey is ROIFETSHQBECRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-22-12-15(18(21-22)13-6-4-3-5-7-13)11-20-16-10-14(19(24)27-2)8-9-17(16)23(25)26/h3-10,12,20H,11H2,1-2H3.
What are the key properties of methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate?
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate has a molecular weight of 366.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate is sourced from PubChem (CID 133464015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).