2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H22ClN3O3 — CID 58071795

IUPAC2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H22ClN3O3/c1-15-21(13-23(29)30)16(2)27(26-15)14-18-5-10-20(11-6-18)25-22(28)12-7-17-3-8-19(24)9-4-17/h3-12H,13-14H2,1-2H3,(H,25,28)(H,29,30)/b12-7+
InChIKeyNWBKXAUKDQVTDY-KPKJPENVSA-N
MW423.90 g/mol
LogP4.48
Rot. Bonds7

About 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071795) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071795
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H22ClN3O3/c1-15-21(13-23(29)30)16(2)27(26-15)14-18-5-10-20(11-6-18)25-22(28)12-7-17-3-8-19(24)9-4-17/h3-12H,13-14H2,1-2H3,(H,25,28)(H,29,30)/b12-7+
InChIKeyNWBKXAUKDQVTDY-KPKJPENVSA-N
XLogP4.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071795) is 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is NWBKXAUKDQVTDY-KPKJPENVSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-15-21(13-23(29)30)16(2)27(26-15)14-18-5-10-20(11-6-18)25-22(28)12-7-17-3-8-19(24)9-4-17/h3-12H,13-14H2,1-2H3,(H,25,28)(H,29,30)/b12-7+.
What are the key properties of 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 423.90 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).