2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C26H29N3O3 — CID 58071800

IUPAC2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccccc3C3CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C26H29N3O3/c1-3-23-22(15-25(30)31)24(4-2)29(28-23)16-17-9-13-19(14-10-17)27-26(32)21-8-6-5-7-20(21)18-11-12-18/h5-10,13-14,18H,3-4,11-12,15-16H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyRYKBTEPJFSWASE-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.81
Rot. Bonds9

About 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071800) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071800
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccccc3C3CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C26H29N3O3/c1-3-23-22(15-25(30)31)24(4-2)29(28-23)16-17-9-13-19(14-10-17)27-26(32)21-8-6-5-7-20(21)18-11-12-18/h5-10,13-14,18H,3-4,11-12,15-16H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyRYKBTEPJFSWASE-UHFFFAOYSA-N
XLogP4.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071800) is 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccccc3C3CC3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is RYKBTEPJFSWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-23-22(15-25(30)31)24(4-2)29(28-23)16-17-9-13-19(14-10-17)27-26(32)21-8-6-5-7-20(21)18-11-12-18/h5-10,13-14,18H,3-4,11-12,15-16H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 431.54 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(2-cyclopropylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).