N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C15H19ClN4O2 — CID 19333035

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCn1cc(Cl)c(CNC(=O)c2noc3c2CC(C)CC3)n1
InChIInChI=1S/C15H19ClN4O2/c1-3-20-8-11(16)12(18-20)7-17-15(21)14-10-6-9(2)4-5-13(10)22-19-14/h8-9H,3-7H2,1-2H3,(H,17,21)
InChIKeyPXYGRWKGEJMGJJ-UHFFFAOYSA-N
MW322.80 g/mol
LogP2.60
Rot. Bonds4

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

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19333035) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19333035
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCn1cc(Cl)c(CNC(=O)c2noc3c2CC(C)CC3)n1
InChIInChI=1S/C15H19ClN4O2/c1-3-20-8-11(16)12(18-20)7-17-15(21)14-10-6-9(2)4-5-13(10)22-19-14/h8-9H,3-7H2,1-2H3,(H,17,21)
InChIKeyPXYGRWKGEJMGJJ-UHFFFAOYSA-N
XLogP2.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333346
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19466708
(5R)-5-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 28886755
(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660417
(5R)-5-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40651666
(5R)-N-[(2-methoxyphenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056659
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396704
methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
CID 146099739
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396482
(5R)-5-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056649
N-[1-[(3-chloro-4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140757
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19333035) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCn1cc(Cl)c(CNC(=O)c2noc3c2CC(C)CC3)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is PXYGRWKGEJMGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-3-20-8-11(16)12(18-20)7-17-15(21)14-10-6-9(2)4-5-13(10)22-19-14/h8-9H,3-7H2,1-2H3,(H,17,21).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 322.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19333035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).