(Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid

C21H19ClN2O3 — CID 141302639

IUPAC(Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Oc1ccc(-c2cc(-c3ccc(/C=C\C(=O)O)cc3)[nH]n2)cc1Cl
InChIInChI=1S/C21H19ClN2O3/c1-13(2)27-20-9-8-16(11-17(20)22)19-12-18(23-24-19)15-6-3-14(4-7-15)5-10-21(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)/b10-5-
InChIKeyHQXZZKIDVMUARA-YHYXMXQVSA-N
MW382.85 g/mol
LogP5.28
Rot. Bonds6

About (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid

(Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 141302639) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid
PubChem CID141302639
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name(Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid
SMILESCC(C)Oc1ccc(-c2cc(-c3ccc(/C=C\C(=O)O)cc3)[nH]n2)cc1Cl
InChIInChI=1S/C21H19ClN2O3/c1-13(2)27-20-9-8-16(11-17(20)22)19-12-18(23-24-19)15-6-3-14(4-7-15)5-10-21(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)/b10-5-
InChIKeyHQXZZKIDVMUARA-YHYXMXQVSA-N
XLogP5.28
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-chloro-5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1H-indole
CID 141318667
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline
CID 141302640
4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid
CID 141302553
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102
4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1H-indole
CID 141302646
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 141242473
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid (CID 141302639) is (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid is CC(C)Oc1ccc(-c2cc(-c3ccc(/C=C\C(=O)O)cc3)[nH]n2)cc1Cl.
What is the InChIKey of (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is HQXZZKIDVMUARA-YHYXMXQVSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13(2)27-20-9-8-16(11-17(20)22)19-12-18(23-24-19)15-6-3-14(4-7-15)5-10-21(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)/b10-5-.
What are the key properties of (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid?
(Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 382.85 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 141302639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).