N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

C21H16N6O5 — CID 3601951

IUPACN-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C21H16N6O5/c1-14-7-10-20(32-14)21-15(13-25(24-21)16-5-3-2-4-6-16)12-22-23-18-9-8-17(26(28)29)11-19(18)27(30)31/h2-13,23H,1H3
InChIKeySJIDOHSWBKIHKU-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.70
Rot. Bonds7

About N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 3601951) has the molecular formula C21H16N6O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID3601951
Molecular FormulaC21H16N6O5
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC NameN-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C21H16N6O5/c1-14-7-10-20(32-14)21-15(13-25(24-21)16-5-3-2-4-6-16)12-22-23-18-9-8-17(26(28)29)11-19(18)27(30)31/h2-13,23H,1H3
InChIKeySJIDOHSWBKIHKU-UHFFFAOYSA-N
XLogP4.70
TPSA141.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 4230597
2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one
CID 154774377
(NE)-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5337245
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637
ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 54432090
N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 75460493
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855
3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde
CID 1105111
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126395714

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (CID 3601951) is N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1.
What is the InChIKey of N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is SJIDOHSWBKIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5/c1-14-7-10-20(32-14)21-15(13-25(24-21)16-5-3-2-4-6-16)12-22-23-18-9-8-17(26(28)29)11-19(18)27(30)31/h2-13,23H,1H3.
What are the key properties of N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 432.40 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3601951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).