[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate

C20H17ClN4O4 — CID 89459716

IUPAC[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate
SMILESCOc1cc(Cl)ccc1-c1cc(COC(=O)Nc2ccc3ncoc3c2)n(C)n1
InChIInChI=1S/C20H17ClN4O4/c1-25-14(9-17(24-25)15-5-3-12(21)7-18(15)27-2)10-28-20(26)23-13-4-6-16-19(8-13)29-11-22-16/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyAUMDSTAHKXQZLL-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.64
Rot. Bonds5

About [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate

[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate (PubChem CID 89459716) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate.

Molecular Properties

Compound Name[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate
PubChem CID89459716
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate
SMILESCOc1cc(Cl)ccc1-c1cc(COC(=O)Nc2ccc3ncoc3c2)n(C)n1
InChIInChI=1S/C20H17ClN4O4/c1-25-14(9-17(24-25)15-5-3-12(21)7-18(15)27-2)10-28-20(26)23-13-4-6-16-19(8-13)29-11-22-16/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyAUMDSTAHKXQZLL-UHFFFAOYSA-N
XLogP4.64
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methoxy-4-methylphenyl)-1-methylpyrazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
CID 89459734
[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
CID 89459726
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate
CID 89459749
N-(1,3-benzoxazol-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 110728880
(1-ethylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]acetate
CID 158481307
3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate
CID 54454136
N-(1,3-benzoxazol-6-yl)-5-chloro-2-hydroxybenzamide
CID 175430925
methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
CID 110728836
4-amino-N-(1,3-benzoxazol-6-yl)-2,2-dimethylbutanamide
CID 115156904
[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
CID 89459791
N-(1,3-benzoxazol-6-yl)-2-(6,7-dichloro-3-methyl-4-oxophthalazin-1-yl)acetamide
CID 73296794
(1-methylindazol-5-yl)methyl N-[5-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-3-yl]carbamate
CID 89469732

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate?
The IUPAC name of [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate (CID 89459716) is [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate.
What is the SMILES notation for [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate?
The canonical SMILES for [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate is COc1cc(Cl)ccc1-c1cc(COC(=O)Nc2ccc3ncoc3c2)n(C)n1.
What is the InChIKey of [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate?
The InChIKey is AUMDSTAHKXQZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-25-14(9-17(24-25)15-5-3-12(21)7-18(15)27-2)10-28-20(26)23-13-4-6-16-19(8-13)29-11-22-16/h3-9,11H,10H2,1-2H3,(H,23,26).
What are the key properties of [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate?
[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate has a molecular weight of 412.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate is sourced from PubChem (CID 89459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).