(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C15H19N5O3 — CID 51391918

IUPAC(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1noc2c1C[C@@H](C)CC2
InChIInChI=1S/C15H19N5O3/c1-8-4-5-11-9(6-8)12(19-23-11)15(22)17-10-7-20(3)18-13(10)14(21)16-2/h7-8H,4-6H2,1-3H3,(H,16,21)(H,17,22)/t8-/m0/s1
InChIKeyZGMKZSDFKXEXIW-QMMMGPOBSA-N
MW317.35 g/mol
LogP1.14
Rot. Bonds3

About (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 51391918) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID51391918
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1noc2c1C[C@@H](C)CC2
InChIInChI=1S/C15H19N5O3/c1-8-4-5-11-9(6-8)12(19-23-11)15(22)17-10-7-20(3)18-13(10)14(21)16-2/h7-8H,4-6H2,1-3H3,(H,16,21)(H,17,22)/t8-/m0/s1
InChIKeyZGMKZSDFKXEXIW-QMMMGPOBSA-N
XLogP1.14
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660400
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254466
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 22427619
5-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254461
(5R)-5-methyl-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51388341
(5S)-5-methyl-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51388342
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254460
(5S)-N-(1-adamantyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40622051
5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333035

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 51391918) is (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CNC(=O)c1nn(C)cc1NC(=O)c1noc2c1C[C@@H](C)CC2.
What is the InChIKey of (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ZGMKZSDFKXEXIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-8-4-5-11-9(6-8)12(19-23-11)15(22)17-10-7-20(3)18-13(10)14(21)16-2/h7-8H,4-6H2,1-3H3,(H,16,21)(H,17,22)/t8-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 51391918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).