N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide

C23H21ClN4O3 — CID 19488145

IUPACN-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Cl)c(NC(=O)c3noc(C)c3COc3ccccc3)n2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-15-8-10-17(11-9-15)12-28-13-20(24)22(26-28)25-23(29)21-19(16(2)31-27-21)14-30-18-6-4-3-5-7-18/h3-11,13H,12,14H2,1-2H3,(H,25,26,29)
InChIKeyGXUJYTPEUCPAOU-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.02
Rot. Bonds7

About N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide

N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 19488145) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID19488145
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC NameN-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Cl)c(NC(=O)c3noc(C)c3COc3ccccc3)n2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-15-8-10-17(11-9-15)12-28-13-20(24)22(26-28)25-23(29)21-19(16(2)31-27-21)14-30-18-6-4-3-5-7-18/h3-11,13H,12,14H2,1-2H3,(H,25,26,29)
InChIKeyGXUJYTPEUCPAOU-UHFFFAOYSA-N
XLogP5.02
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492405
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19485966
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444474
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492740
5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19486327
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443449
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445393
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443602
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19486232
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443444
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442119
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444359

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide (CID 19488145) is N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide is Cc1ccc(Cn2cc(Cl)c(NC(=O)c3noc(C)c3COc3ccccc3)n2)cc1.
What is the InChIKey of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is GXUJYTPEUCPAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-15-8-10-17(11-9-15)12-28-13-20(24)22(26-28)25-23(29)21-19(16(2)31-27-21)14-30-18-6-4-3-5-7-18/h3-11,13H,12,14H2,1-2H3,(H,25,26,29).
What are the key properties of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19488145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).