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

C26H29ClFN3O3 — CID 51068842

IUPACN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(Oc2cccc(F)c2)c1CN(CC1CCCO1)C(=O)C(C)C
InChIInChI=1S/C26H29ClFN3O3/c1-17(2)25(32)30(15-23-8-5-13-33-23)16-24-18(3)29-31(21-11-9-19(27)10-12-21)26(24)34-22-7-4-6-20(28)14-22/h4,6-7,9-12,14,17,23H,5,8,13,15-16H2,1-3H3
InChIKeyXHLTUQOWGFWNFX-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.93
Rot. Bonds8

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

N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 51068842) has the molecular formula C26H29ClFN3O3 and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID51068842
Molecular FormulaC26H29ClFN3O3
Molecular Weight485.99 g/mol
Exact Mass485.19
IUPAC NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(Oc2cccc(F)c2)c1CN(CC1CCCO1)C(=O)C(C)C
InChIInChI=1S/C26H29ClFN3O3/c1-17(2)25(32)30(15-23-8-5-13-33-23)16-24-18(3)29-31(21-11-9-19(27)10-12-21)26(24)34-22-7-4-6-20(28)14-22/h4,6-7,9-12,14,17,23H,5,8,13,15-16H2,1-3H3
InChIKeyXHLTUQOWGFWNFX-UHFFFAOYSA-N
XLogP5.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide (CID 51068842) is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide is Cc1nn(-c2ccc(Cl)cc2)c(Oc2cccc(F)c2)c1CN(CC1CCCO1)C(=O)C(C)C.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is XHLTUQOWGFWNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O3/c1-17(2)25(32)30(15-23-8-5-13-33-23)16-24-18(3)29-31(21-11-9-19(27)10-12-21)26(24)34-22-7-4-6-20(28)14-22/h4,6-7,9-12,14,17,23H,5,8,13,15-16H2,1-3H3.
What are the key properties of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide?
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 485.99 g/mol, XLogP of 5.93, 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]-2-methyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 51068842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).