1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

C16H17N7O3 — CID 1367642

IUPAC1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(C=Nn2cnnc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H17N7O3/c1-11-16(23(24)25)12(2)22(20-11)8-14-6-13(4-5-15(14)26-3)7-19-21-9-17-18-10-21/h4-7,9-10H,8H2,1-3H3
InChIKeyPVCLRPCTTQHAHW-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.94
Rot. Bonds6

About 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 1367642) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID1367642
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(C=Nn2cnnc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H17N7O3/c1-11-16(23(24)25)12(2)22(20-11)8-14-6-13(4-5-15(14)26-3)7-19-21-9-17-18-10-21/h4-7,9-10H,8H2,1-3H3
InChIKeyPVCLRPCTTQHAHW-UHFFFAOYSA-N
XLogP1.94
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543325
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048
N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3501240
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559121
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544967
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546253
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 3537436
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 1367642) is 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1ccc(C=Nn2cnnc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is PVCLRPCTTQHAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-11-16(23(24)25)12(2)22(20-11)8-14-6-13(4-5-15(14)26-3)7-19-21-9-17-18-10-21/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 355.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 1367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).