N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H20ClFN6O3 — CID 19496000

IUPACN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)Nc3cnn(COc4ccc(F)cc4Cl)c3)C2)c(C)n1
InChIInChI=1S/C20H20ClFN6O3/c1-3-27-10-15(12(2)25-27)17-7-19(31-26-17)20(29)24-14-8-23-28(9-14)11-30-18-5-4-13(22)6-16(18)21/h4-6,8-10,19H,3,7,11H2,1-2H3,(H,24,29)
InChIKeyUMCWYMZWDPPVDS-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.37
Rot. Bonds7

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

N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19496000) has the molecular formula C20H20ClFN6O3 and a molecular weight of 446.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19496000
Molecular FormulaC20H20ClFN6O3
Molecular Weight446.87 g/mol
Exact Mass446.13
IUPAC NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)Nc3cnn(COc4ccc(F)cc4Cl)c3)C2)c(C)n1
InChIInChI=1S/C20H20ClFN6O3/c1-3-27-10-15(12(2)25-27)17-7-19(31-26-17)20(29)24-14-8-23-28(9-14)11-30-18-5-4-13(22)6-16(18)21/h4-6,8-10,19H,3,7,11H2,1-2H3,(H,24,29)
InChIKeyUMCWYMZWDPPVDS-UHFFFAOYSA-N
XLogP3.37
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5R)-3-(2,5-difluorophenyl)-N-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95623071
N-(2,5-difluorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17026382
N-(3-chloro-4-methylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495879
N-(2,6-dichlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495821
3-(1-ethyl-3-methylpyrazol-4-yl)-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095979
(5S)-N-(5-chloro-2-hydroxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40504816
1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-cyclohexylurea
CID 39854205
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 56725277
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493579
1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea
CID 35592335
(5S)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40642728
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 39853967

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19496000) is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1cc(C2=NOC(C(=O)Nc3cnn(COc4ccc(F)cc4Cl)c3)C2)c(C)n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UMCWYMZWDPPVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O3/c1-3-27-10-15(12(2)25-27)17-7-19(31-26-17)20(29)24-14-8-23-28(9-14)11-30-18-5-4-13(22)6-16(18)21/h4-6,8-10,19H,3,7,11H2,1-2H3,(H,24,29).
What are the key properties of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 446.87 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19496000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).