6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

C14H11N5O3 — CID 91145623

IUPAC6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2ccc([N+](=O)[O-])cc2)C1C#N
InChIInChI=1S/C14H11N5O3/c1-7-11-12(8-2-4-9(5-3-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,10,12,16H,1H3,(H,17,18)/b16-13-
InChIKeyWKVYASMMLROGOF-SSZFMOIBSA-N
MW297.27 g/mol
LogP2.27
Rot. Bonds2

About 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 91145623) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID91145623
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2ccc([N+](=O)[O-])cc2)C1C#N
InChIInChI=1S/C14H11N5O3/c1-7-11-12(8-2-4-9(5-3-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,10,12,16H,1H3,(H,17,18)/b16-13-
InChIKeyWKVYASMMLROGOF-SSZFMOIBSA-N
XLogP2.27
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 123618247
4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 175687518
6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 171991317
2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934229
6-imino-4-methyl-3-(4-methylphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91897437
(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068825
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885
(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 683071
5-amino-1-[6,12-dimethyl-8-(4-nitrophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3,6,9,11-pentaen-10-yl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 16719411
ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
CID 91897881
5-(aminomethyl)-3-methyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 170875522
(4R)-4-(4-methoxyphenyl)-3-methyl-5-nitro-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 902403

Frequently Asked Questions

What is the IUPAC name of 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 91145623) is 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is [H]/N=C1\Oc2n[nH]c(C)c2C(c2ccc([N+](=O)[O-])cc2)C1C#N.
What is the InChIKey of 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WKVYASMMLROGOF-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-7-11-12(8-2-4-9(5-3-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,10,12,16H,1H3,(H,17,18)/b16-13-.
What are the key properties of 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 297.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 91145623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).