N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide

C25H27ClFN3O3 — CID 51068844

IUPACN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCC(=O)N(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C25H27ClFN3O3/c1-3-24(31)29(15-22-8-5-13-32-22)16-23-17(2)28-30(20-11-9-18(26)10-12-20)25(23)33-21-7-4-6-19(27)14-21/h4,6-7,9-12,14,22H,3,5,8,13,15-16H2,1-2H3
InChIKeyYBOOBTTYPFOJKK-UHFFFAOYSA-N
MW471.96 g/mol
LogP5.68
Rot. Bonds8

About N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide

N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 51068844) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID51068844
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCC(=O)N(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C25H27ClFN3O3/c1-3-24(31)29(15-22-8-5-13-32-22)16-23-17(2)28-30(20-11-9-18(26)10-12-20)25(23)33-21-7-4-6-19(27)14-21/h4,6-7,9-12,14,22H,3,5,8,13,15-16H2,1-2H3
InChIKeyYBOOBTTYPFOJKK-UHFFFAOYSA-N
XLogP5.68
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136050
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135940
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 51069538
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135643
3-ethyl-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93136207
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98402711

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide (CID 51068844) is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide is CCC(=O)N(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1)CC1CCCO1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is YBOOBTTYPFOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c1-3-24(31)29(15-22-8-5-13-32-22)16-23-17(2)28-30(20-11-9-18(26)10-12-20)25(23)33-21-7-4-6-19(27)14-21/h4,6-7,9-12,14,22H,3,5,8,13,15-16H2,1-2H3.
What are the key properties of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 471.96 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 51068844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).