4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one

C19H21N3O4 — CID 4787087

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(C)c([N+](=O)[O-])c3C)c2cc1C(C)C
InChIInChI=1S/C19H21N3O4/c1-10(2)15-8-16-14(7-18(23)26-17(16)6-11(15)3)9-21-13(5)19(22(24)25)12(4)20-21/h6-8,10H,9H2,1-5H3
InChIKeyAOLBQSKKAJLFQU-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.99
Rot. Bonds4

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 4787087) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID4787087
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(C)c([N+](=O)[O-])c3C)c2cc1C(C)C
InChIInChI=1S/C19H21N3O4/c1-10(2)15-8-16-14(7-18(23)26-17(16)6-11(15)3)9-21-13(5)19(22(24)25)12(4)20-21/h6-8,10H,9H2,1-5H3
InChIKeyAOLBQSKKAJLFQU-UHFFFAOYSA-N
XLogP3.99
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 51242084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3520550
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 84603468
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carbohydrazide
CID 63577579
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2547536
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55769065

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 4787087) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(Cn3nc(C)c([N+](=O)[O-])c3C)c2cc1C(C)C.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is AOLBQSKKAJLFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-10(2)15-8-16-14(7-18(23)26-17(16)6-11(15)3)9-21-13(5)19(22(24)25)12(4)20-21/h6-8,10H,9H2,1-5H3.
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 355.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 4787087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).