N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H18Cl2N4O3 — CID 19491545

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)C2)cc1
InChIInChI=1S/C21H18Cl2N4O3/c1-29-14-7-5-13(6-8-14)18-11-19(30-26-18)21(28)24-20-9-10-27(25-20)12-15-16(22)3-2-4-17(15)23/h2-10,19H,11-12H2,1H3,(H,24,25,28)
InChIKeyVKXIAQSWRFKNKC-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.38
Rot. Bonds6

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491545) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491545
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)C2)cc1
InChIInChI=1S/C21H18Cl2N4O3/c1-29-14-7-5-13(6-8-14)18-11-19(30-26-18)21(28)24-20-9-10-27(25-20)12-15-16(22)3-2-4-17(15)23/h2-10,19H,11-12H2,1H3,(H,24,25,28)
InChIKeyVKXIAQSWRFKNKC-UHFFFAOYSA-N
XLogP4.38
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493444
3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495642
3-(4-methoxyphenyl)-N-(1-methylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491575
N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491456
(5R)-3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302191
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491643
3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493877
N-(5-chloro-2-pyridinyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491412
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489476
(2R)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide
CID 35274234
3-(4-methoxyphenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491627
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491606

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491545) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(C2=NOC(C(=O)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)C2)cc1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VKXIAQSWRFKNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-29-14-7-5-13(6-8-14)18-11-19(30-26-18)21(28)24-20-9-10-27(25-20)12-15-16(22)3-2-4-17(15)23/h2-10,19H,11-12H2,1H3,(H,24,25,28).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).