N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide

C19H19N5O4 — CID 142710036

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc([N+](=O)[O-])ccc3C)c2N)cc1
InChIInChI=1S/C19H19N5O4/c1-12-3-6-14(24(26)27)9-16(12)19(25)22-17-10-21-23(18(17)20)11-13-4-7-15(28-2)8-5-13/h3-10H,11,20H2,1-2H3,(H,22,25)
InChIKeyDEOUJTBXNSRYPY-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.99
Rot. Bonds6

About N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide (PubChem CID 142710036) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide
PubChem CID142710036
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc([N+](=O)[O-])ccc3C)c2N)cc1
InChIInChI=1S/C19H19N5O4/c1-12-3-6-14(24(26)27)9-16(12)19(25)22-17-10-21-23(18(17)20)11-13-4-7-15(28-2)8-5-13/h3-10H,11,20H2,1-2H3,(H,22,25)
InChIKeyDEOUJTBXNSRYPY-UHFFFAOYSA-N
XLogP2.99
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
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-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
N-(2-methoxy-5-nitrophenyl)-2,5-dimethylbenzamide
CID 92556710
N-(4-aminophenyl)-2-methyl-5-nitrobenzamide
CID 63214788
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
N-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41247957
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
CID 23531313
4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394358

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide (CID 142710036) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide is COc1ccc(Cn2ncc(NC(=O)c3cc([N+](=O)[O-])ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide?
The InChIKey is DEOUJTBXNSRYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-12-3-6-14(24(26)27)9-16(12)19(25)22-17-10-21-23(18(17)20)11-13-4-7-15(28-2)8-5-13/h3-10H,11,20H2,1-2H3,(H,22,25).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide has a molecular weight of 381.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 142710036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).