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

C25H29N3O3 — CID 53345927

IUPAC2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H29N3O3/c1-5-22-21(14-24(29)30)23(6-2)28(27-22)15-18-8-10-19(11-9-18)26-25(31)20-12-7-16(3)13-17(20)4/h7-13H,5-6,14-15H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyPQVWUSYHRYNEED-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.55
Rot. Bonds8

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

2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 53345927) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID53345927
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H29N3O3/c1-5-22-21(14-24(29)30)23(6-2)28(27-22)15-18-8-10-19(11-9-18)26-25(31)20-12-7-16(3)13-17(20)4/h7-13H,5-6,14-15H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyPQVWUSYHRYNEED-UHFFFAOYSA-N
XLogP4.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
CID 58071671
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
2-[1-[[4-(Adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071713
2-[3,5-Diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071719
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071731
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 53345927) is 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is PQVWUSYHRYNEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-22-21(14-24(29)30)23(6-2)28(27-22)15-18-8-10-19(11-9-18)26-25(31)20-12-7-16(3)13-17(20)4/h7-13H,5-6,14-15H2,1-4H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(2,4-dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53345927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).