butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid

C24H28Cl2N4O4 — CID 157203220

IUPACbutanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid
SMILESCC(C)NCc1c(C(=O)O)nn(-c2ccccc2Cl)c1Oc1ccc(Cl)cc1.CCCC(N)=O
InChIInChI=1S/C20H19Cl2N3O3.C4H9NO/c1-12(2)23-11-15-18(20(26)27)24-25(17-6-4-3-5-16(17)22)19(15)28-14-9-7-13(21)8-10-14;1-2-3-4(5)6/h3-10,12,23H,11H2,1-2H3,(H,26,27);2-3H2,1H3,(H2,5,6)
InChIKeyARAUMXINOOOSGB-UHFFFAOYSA-N
MW507.42 g/mol
LogP5.44
Rot. Bonds9

About butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid

butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid (PubChem CID 157203220) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Namebutanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid
PubChem CID157203220
Molecular FormulaC24H28Cl2N4O4
Molecular Weight507.42 g/mol
Exact Mass506.15
IUPAC Namebutanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid
SMILESCC(C)NCc1c(C(=O)O)nn(-c2ccccc2Cl)c1Oc1ccc(Cl)cc1.CCCC(N)=O
InChIInChI=1S/C20H19Cl2N3O3.C4H9NO/c1-12(2)23-11-15-18(20(26)27)24-25(17-6-4-3-5-16(17)22)19(15)28-14-9-7-13(21)8-10-14;1-2-3-4(5)6/h3-10,12,23H,11H2,1-2H3,(H,26,27);2-3H2,1H3,(H2,5,6)
InChIKeyARAUMXINOOOSGB-UHFFFAOYSA-N
XLogP5.44
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid (CID 157203220) is butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid is CC(C)NCc1c(C(=O)O)nn(-c2ccccc2Cl)c1Oc1ccc(Cl)cc1.CCCC(N)=O.
What is the InChIKey of butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid?
The InChIKey is ARAUMXINOOOSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3.C4H9NO/c1-12(2)23-11-15-18(20(26)27)24-25(17-6-4-3-5-16(17)22)19(15)28-14-9-7-13(21)8-10-14;1-2-3-4(5)6/h3-10,12,23H,11H2,1-2H3,(H,26,27);2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid?
butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid has a molecular weight of 507.42 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 157203220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).