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

C21H18Cl2N4O3 — CID 19491606

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3)C2)cc1
InChIInChI=1S/C21H18Cl2N4O3/c1-29-16-5-3-14(4-6-16)19-9-20(30-26-19)21(28)25-15-10-24-27(12-15)11-13-2-7-17(22)18(23)8-13/h2-8,10,12,20H,9,11H2,1H3,(H,25,28)
InChIKeyLOTPDIZNUYHNDF-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.38
Rot. Bonds6

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

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491606) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491606
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3)C2)cc1
InChIInChI=1S/C21H18Cl2N4O3/c1-29-16-5-3-14(4-6-16)19-9-20(30-26-19)21(28)25-15-10-24-27(12-15)11-13-2-7-17(22)18(23)8-13/h2-8,10,12,20H,9,11H2,1H3,(H,25,28)
InChIKeyLOTPDIZNUYHNDF-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-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491428
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491643
(5R)-3-(4-chlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1249101
(5S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503549
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503534
(5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089716
(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40732414
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491545
N-(5-chloro-2-pyridinyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491412
N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491456
N-(4-cyanophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619745

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491606) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(C2=NOC(C(=O)Nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3)C2)cc1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is LOTPDIZNUYHNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-29-16-5-3-14(4-6-16)19-9-20(30-26-19)21(28)25-15-10-24-27(12-15)11-13-2-7-17(22)18(23)8-13/h2-8,10,12,20H,9,11H2,1H3,(H,25,28).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-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-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).