4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C19H23BrN4O3 — CID 56582197

IUPAC4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)c1Br
InChIInChI=1S/C19H23BrN4O3/c1-11(2)16-15(20)17(24-23-16)19(26)22-14-8-4-3-7-13(14)18(25)21-10-12-6-5-9-27-12/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeySDYGCYBZOCXASD-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.46
Rot. Bonds6

About 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56582197) has the molecular formula C19H23BrN4O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56582197
Molecular FormulaC19H23BrN4O3
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)c1Br
InChIInChI=1S/C19H23BrN4O3/c1-11(2)16-15(20)17(24-23-16)19(26)22-14-8-4-3-7-13(14)18(25)21-10-12-6-5-9-27-12/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeySDYGCYBZOCXASD-UHFFFAOYSA-N
XLogP3.46
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[(2-methylsulfanylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 2989154
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
2-[[2-(2-methylpropoxy)benzoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4945492
2-[[2-(2-methylpropoxy)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 9206549
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]naphthalene-1-carboxamide
CID 1319633
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 4922681

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56582197) is 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)c1Br.
What is the InChIKey of 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is SDYGCYBZOCXASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3/c1-11(2)16-15(20)17(24-23-16)19(26)22-14-8-4-3-7-13(14)18(25)21-10-12-6-5-9-27-12/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 435.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56582197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).