N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

C23H21ClN4O3 — CID 3236272

IUPACN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-14-22(15(2)28(26-14)13-17-6-4-5-7-19(17)24)25-23(29)20-12-21(31-27-20)16-8-10-18(30-3)11-9-16/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyDVSNLBRGCCNCNQ-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.12
Rot. Bonds6

About N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 3236272) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID3236272
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-14-22(15(2)28(26-14)13-17-6-4-5-7-19(17)24)25-23(29)20-12-21(31-27-20)16-8-10-18(30-3)11-9-16/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyDVSNLBRGCCNCNQ-UHFFFAOYSA-N
XLogP5.12
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 3236272) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is DVSNLBRGCCNCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-14-22(15(2)28(26-14)13-17-6-4-5-7-19(17)24)25-23(29)20-12-21(31-27-20)16-8-10-18(30-3)11-9-16/h4-12H,13H2,1-3H3,(H,25,29).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3236272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).