[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone

C21H22N4O4 — CID 102557731

IUPAC[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCc1ccc(C2CCCCCN2C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)o1
InChIInChI=1S/C21H22N4O4/c1-15-6-11-20(29-15)19-5-3-2-4-12-23(19)21(26)16-13-22-24(14-16)17-7-9-18(10-8-17)25(27)28/h6-11,13-14,19H,2-5,12H2,1H3
InChIKeyIPAGKVHSTRGKGZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.44
Rot. Bonds4

About [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone

[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (PubChem CID 102557731) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
PubChem CID102557731
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCc1ccc(C2CCCCCN2C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)o1
InChIInChI=1S/C21H22N4O4/c1-15-6-11-20(29-15)19-5-3-2-4-12-23(19)21(26)16-13-22-24(14-16)17-7-9-18(10-8-17)25(27)28/h6-11,13-14,19H,2-5,12H2,1H3
InChIKeyIPAGKVHSTRGKGZ-UHFFFAOYSA-N
XLogP4.44
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119578902
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 43817843
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
CID 176615836
3H-benzimidazol-5-yl-[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methanone
CID 95629049
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3597746
5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one
CID 154845862

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (CID 102557731) is [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is Cc1ccc(C2CCCCCN2C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)o1.
What is the InChIKey of [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The InChIKey is IPAGKVHSTRGKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-6-11-20(29-15)19-5-3-2-4-12-23(19)21(26)16-13-22-24(14-16)17-7-9-18(10-8-17)25(27)28/h6-11,13-14,19H,2-5,12H2,1H3.
What are the key properties of [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone has a molecular weight of 394.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 102557731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).