N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine

C19H19N5O4 — CID 14833417

IUPACN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine
SMILESCOc1ccc(/C=N\Nc2c([N+](=O)[O-])c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C19H19N5O4/c1-13-18(24(25)26)19(23(22-13)15-7-5-4-6-8-15)21-20-12-14-9-10-16(27-2)17(11-14)28-3/h4-12,21H,1-3H3/b20-12-
InChIKeyDJSPENOXPVVEFW-NDENLUEZSA-N
MW381.39 g/mol
LogP3.55
Rot. Bonds7

About N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine (PubChem CID 14833417) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine
PubChem CID14833417
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine
SMILESCOc1ccc(/C=N\Nc2c([N+](=O)[O-])c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C19H19N5O4/c1-13-18(24(25)26)19(23(22-13)15-7-5-4-6-8-15)21-20-12-14-9-10-16(27-2)17(11-14)28-3/h4-12,21H,1-3H3/b20-12-
InChIKeyDJSPENOXPVVEFW-NDENLUEZSA-N
XLogP3.55
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine
CID 2802412
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5,6-dimethyl-2-phenylpyrimidin-4-amine
CID 5332826
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338271
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787874
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
The IUPAC name of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine (CID 14833417) is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine.
What is the SMILES notation for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
The canonical SMILES for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine is COc1ccc(/C=N\Nc2c([N+](=O)[O-])c(C)nn2-c2ccccc2)cc1OC.
What is the InChIKey of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
The InChIKey is DJSPENOXPVVEFW-NDENLUEZSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-13-18(24(25)26)19(23(22-13)15-7-5-4-6-8-15)21-20-12-14-9-10-16(27-2)17(11-14)28-3/h4-12,21H,1-3H3/b20-12-.
What are the key properties of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine has a molecular weight of 381.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine is sourced from PubChem (CID 14833417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).