N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C13H15N5O3 — CID 19583722

IUPACN-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCn1ncc(NC(=O)c2noc3c2CCCC3)c1C(N)=O
InChIInChI=1S/C13H15N5O3/c1-18-11(12(14)19)8(6-15-18)16-13(20)10-7-4-2-3-5-9(7)21-17-10/h6H,2-5H2,1H3,(H2,14,19)(H,16,20)
InChIKeyHMCWLTIWBTWQMC-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.64
Rot. Bonds3

About N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19583722) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19583722
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC NameN-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCn1ncc(NC(=O)c2noc3c2CCCC3)c1C(N)=O
InChIInChI=1S/C13H15N5O3/c1-18-11(12(14)19)8(6-15-18)16-13(20)10-7-4-2-3-5-9(7)21-17-10/h6H,2-5H2,1H3,(H2,14,19)(H,16,20)
InChIKeyHMCWLTIWBTWQMC-UHFFFAOYSA-N
XLogP0.64
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
5-tert-butyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3243466
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 5093515
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
2-cyclohexyl-N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)acetamide
CID 57422272
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 146220585
5-phenyl-N-(1-propyl-1H-pyrazol-4-yl)-3-isoxazolecarboxamide
CID 2226429
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]cyclohexanecarboxamide
CID 57422291
N-(1-benzylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 146220575
N-[1-methyl-5-(piperidin-1-ylcarbonyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19583643
N-(1,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 19583649
5-tert-butyl-N-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24829207

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19583722) is N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cn1ncc(NC(=O)c2noc3c2CCCC3)c1C(N)=O.
What is the InChIKey of N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is HMCWLTIWBTWQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-18-11(12(14)19)8(6-15-18)16-13(20)10-7-4-2-3-5-9(7)21-17-10/h6H,2-5H2,1H3,(H2,14,19)(H,16,20).
What are the key properties of N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 289.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19583722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).