N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

C22H22N4O3 — CID 110278748

IUPACN-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(C)cc(OCn2ccc(C(=O)NC(C)c3nc4ccccc4o3)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-10-15(2)12-17(11-14)28-13-26-9-8-19(25-26)21(27)23-16(3)22-24-18-6-4-5-7-20(18)29-22/h4-12,16H,13H2,1-3H3,(H,23,27)
InChIKeyIQJZRKPAUGCBDU-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.17
Rot. Bonds6

About N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 110278748) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID110278748
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(C)cc(OCn2ccc(C(=O)NC(C)c3nc4ccccc4o3)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-10-15(2)12-17(11-14)28-13-26-9-8-19(25-26)21(27)23-16(3)22-24-18-6-4-5-7-20(18)29-22/h4-12,16H,13H2,1-3H3,(H,23,27)
InChIKeyIQJZRKPAUGCBDU-UHFFFAOYSA-N
XLogP4.17
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-propylpyrazole-3-carboxamide
CID 110278744
1-[(3,5-dimethylphenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19276292
1-[(3,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19276149
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19276180
N-[1-(1,3-benzoxazol-2-yl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 110278714
1-[(4-tert-butylphenoxy)methyl]-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19273693
1-(phenoxymethyl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19271197
N-[2-(diethylamino)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276378
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-phenylmethoxybenzamide
CID 110278892
ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19276189
N-[1-(1,3-benzoxazol-2-yl)ethyl]pyridine-4-carboxamide
CID 110278958
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 110278694

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (CID 110278748) is N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(C)cc(OCn2ccc(C(=O)NC(C)c3nc4ccccc4o3)n2)c1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is IQJZRKPAUGCBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-10-15(2)12-17(11-14)28-13-26-9-8-19(25-26)21(27)23-16(3)22-24-18-6-4-5-7-20(18)29-22/h4-12,16H,13H2,1-3H3,(H,23,27).
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 110278748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).