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

C22H21ClN4O3 — CID 19491643

IUPACN-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3nn(Cc4cccc(C)c4)cc3Cl)C2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-14-4-3-5-15(10-14)12-27-13-18(23)21(25-27)24-22(28)20-11-19(26-30-20)16-6-8-17(29-2)9-7-16/h3-10,13,20H,11-12H2,1-2H3,(H,24,25,28)
InChIKeyRDYJUTVZTODGOJ-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.03
Rot. Bonds6

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

N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491643) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491643
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC NameN-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3nn(Cc4cccc(C)c4)cc3Cl)C2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-14-4-3-5-15(10-14)12-27-13-18(23)21(25-27)24-22(28)20-11-19(26-30-20)16-6-8-17(29-2)9-7-16/h3-10,13,20H,11-12H2,1-2H3,(H,24,25,28)
InChIKeyRDYJUTVZTODGOJ-UHFFFAOYSA-N
XLogP4.03
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491547
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491606
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491545
N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495997
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493411
N-(2-hydroxy-5-methylphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095632
N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491456
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491280
(5S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503549
N-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491428
3-(4-methoxyphenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491627
3-(4-methoxyphenyl)-N-(1H-pyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491496

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491643) is N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(C2=NOC(C(=O)Nc3nn(Cc4cccc(C)c4)cc3Cl)C2)cc1.
What is the InChIKey of N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RDYJUTVZTODGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-4-3-5-15(10-14)12-27-13-18(23)21(25-27)24-22(28)20-11-19(26-30-20)16-6-8-17(29-2)9-7-16/h3-10,13,20H,11-12H2,1-2H3,(H,24,25,28).
What are the key properties of N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).