N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide

C22H21N5O5 — CID 55543445

IUPACN-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H21N5O5/c1-14-12-20(26(25-14)17-7-9-18(10-8-17)27(30)31)24-21(28)15-4-2-5-16(13-15)23-22(29)19-6-3-11-32-19/h2,4-5,7-10,12-13,19H,3,6,11H2,1H3,(H,23,29)(H,24,28)
InChIKeyMLHYXXMCLWHKJE-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.46
Rot. Bonds6

About N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 55543445) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID55543445
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC NameN-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H21N5O5/c1-14-12-20(26(25-14)17-7-9-18(10-8-17)27(30)31)24-21(28)15-4-2-5-16(13-15)23-22(29)19-6-3-11-32-19/h2,4-5,7-10,12-13,19H,3,6,11H2,1H3,(H,23,29)(H,24,28)
InChIKeyMLHYXXMCLWHKJE-UHFFFAOYSA-N
XLogP3.46
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43068263
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 95149464
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55507743
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
(2R)-N-[3-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 51953886

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide (CID 55543445) is N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide is Cc1cc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is MLHYXXMCLWHKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-14-12-20(26(25-14)17-7-9-18(10-8-17)27(30)31)24-21(28)15-4-2-5-16(13-15)23-22(29)19-6-3-11-32-19/h2,4-5,7-10,12-13,19H,3,6,11H2,1H3,(H,23,29)(H,24,28).
What are the key properties of N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 55543445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).