N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide

C26H32ClN3O3 — CID 51068380

IUPACN-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
SMILESCCC(C)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)C(C)C
InChIInChI=1S/C26H32ClN3O3/c1-7-18(4)29(25(31)17(2)3)16-24-19(5)28-30(21-10-8-9-20(27)15-21)26(24)33-23-13-11-22(32-6)12-14-23/h8-15,17-18H,7,16H2,1-6H3
InChIKeyGTFAXXIXKXVELK-UHFFFAOYSA-N
MW470.01 g/mol
LogP6.42
Rot. Bonds9

About N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide

N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide (PubChem CID 51068380) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
PubChem CID51068380
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC NameN-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
SMILESCCC(C)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)C(C)C
InChIInChI=1S/C26H32ClN3O3/c1-7-18(4)29(25(31)17(2)3)16-24-19(5)28-30(21-10-8-9-20(27)15-21)26(24)33-23-13-11-22(32-6)12-14-23/h8-15,17-18H,7,16H2,1-6H3
InChIKeyGTFAXXIXKXVELK-UHFFFAOYSA-N
XLogP6.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide (CID 51068380) is N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide is CCC(C)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)C(C)C.
What is the InChIKey of N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide?
The InChIKey is GTFAXXIXKXVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-7-18(4)29(25(31)17(2)3)16-24-19(5)28-30(21-10-8-9-20(27)15-21)26(24)33-23-13-11-22(32-6)12-14-23/h8-15,17-18H,7,16H2,1-6H3.
What are the key properties of N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide?
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide has a molecular weight of 470.01 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 51068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).