N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide

C22H21BrN4O3 — CID 43068263

IUPACN-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C22H21BrN4O3/c1-14-11-20(27(26-14)18-8-3-6-16(23)13-18)25-21(28)15-5-2-7-17(12-15)24-22(29)19-9-4-10-30-19/h2-3,5-8,11-13,19H,4,9-10H2,1H3,(H,24,29)(H,25,28)
InChIKeyYDVQFOXURVRHLB-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.31
Rot. Bonds5

About N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 43068263) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID43068263
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC NameN-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C22H21BrN4O3/c1-14-11-20(27(26-14)18-8-3-6-16(23)13-18)25-21(28)15-5-2-7-17(12-15)24-22(29)19-9-4-10-30-19/h2-3,5-8,11-13,19H,4,9-10H2,1H3,(H,24,29)(H,25,28)
InChIKeyYDVQFOXURVRHLB-UHFFFAOYSA-N
XLogP4.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 55543445
N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 55873667
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-2-cyclopentylacetamide
CID 55643474
(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
N-[3-[[6-(diethylamino)-3-pyridinyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 55784217
(2R)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 9466733
(2S)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 32800947
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
3-amino-N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
CID 119729398

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide (CID 43068263) is N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide is Cc1cc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)n(-c2cccc(Br)c2)n1.
What is the InChIKey of N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is YDVQFOXURVRHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-14-11-20(27(26-14)18-8-3-6-16(23)13-18)25-21(28)15-5-2-7-17(12-15)24-22(29)19-9-4-10-30-19/h2-3,5-8,11-13,19H,4,9-10H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-bromophenyl)-5-methylpyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 43068263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).