2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

C26H30ClN3O3 — CID 58071661

IUPAC2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3C)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C26H30ClN3O3/c1-5-6-23-22(14-24(31)32)25(16(2)3)30(29-23)15-18-7-10-20(11-8-18)28-26(33)21-12-9-19(27)13-17(21)4/h7-13,16H,5-6,14-15H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyCEENXUDIPIDDCY-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.85
Rot. Bonds9

About 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (PubChem CID 58071661) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
PubChem CID58071661
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3C)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C26H30ClN3O3/c1-5-6-23-22(14-24(31)32)25(16(2)3)30(29-23)15-18-7-10-20(11-8-18)28-26(33)21-12-9-19(27)13-17(21)4/h7-13,16H,5-6,14-15H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyCEENXUDIPIDDCY-UHFFFAOYSA-N
XLogP5.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (CID 58071661) is 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is CCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3C)cc2)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The InChIKey is CEENXUDIPIDDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-5-6-23-22(14-24(31)32)25(16(2)3)30(29-23)15-18-7-10-20(11-8-18)28-26(33)21-12-9-19(27)13-17(21)4/h7-13,16H,5-6,14-15H2,1-4H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid has a molecular weight of 468.00 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).