3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

C21H19ClN4O3 — CID 17479328

IUPAC3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H19ClN4O3/c22-17-6-7-18-19(12-17)29-21(28)26(18)11-8-20(27)23-13-15-2-4-16(5-3-15)14-25-10-1-9-24-25/h1-7,9-10,12H,8,11,13-14H2,(H,23,27)
InChIKeyNPVVAFAPLYIXTB-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.20
Rot. Bonds7

About 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 17479328) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID17479328
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H19ClN4O3/c22-17-6-7-18-19(12-17)29-21(28)26(18)11-8-20(27)23-13-15-2-4-16(5-3-15)14-25-10-1-9-24-25/h1-7,9-10,12H,8,11,13-14H2,(H,23,27)
InChIKeyNPVVAFAPLYIXTB-UHFFFAOYSA-N
XLogP3.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium
CID 8948610
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3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17400266
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 9225411
6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 9226774
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CID 9154506
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(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
N'-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]furan-2-carbohydrazide
CID 9367127
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
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N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (CID 17479328) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is NPVVAFAPLYIXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-17-6-7-18-19(12-17)29-21(28)26(18)11-8-20(27)23-13-15-2-4-16(5-3-15)14-25-10-1-9-24-25/h1-7,9-10,12H,8,11,13-14H2,(H,23,27).
What are the key properties of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 410.86 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 17479328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).