2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid

C23H25ClN4O3 — CID 143256664

IUPAC2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid
SMILESC=C(Nc1cccc(Cl)c1O)Nc1cc(CCCC)nn1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C23H25ClN4O3/c1-3-4-8-17-14-21(26-15(2)25-20-11-6-10-19(24)23(20)31)28(27-17)18-9-5-7-16(12-18)13-22(29)30/h5-7,9-12,14,25-26,31H,2-4,8,13H2,1H3,(H,29,30)
InChIKeyFVVWIKUMPLPETO-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.20
Rot. Bonds10

About 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid

2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid (PubChem CID 143256664) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid
PubChem CID143256664
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid
SMILESC=C(Nc1cccc(Cl)c1O)Nc1cc(CCCC)nn1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C23H25ClN4O3/c1-3-4-8-17-14-21(26-15(2)25-20-11-6-10-19(24)23(20)31)28(27-17)18-9-5-7-16(12-18)13-22(29)30/h5-7,9-12,14,25-26,31H,2-4,8,13H2,1H3,(H,29,30)
InChIKeyFVVWIKUMPLPETO-UHFFFAOYSA-N
XLogP5.20
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine
CID 143256640
1-[3-butyl-1-(1-methylindol-5-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 143256464
2-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]acetamide
CID 143256407
1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea
CID 143256442
1-[3-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 143256319
1-[1-[3-(hydroxymethyl)phenyl]-3-propylpyrazol-5-yl]-3-naphthalen-1-ylurea
CID 163902961
2-[3-[3-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetamide
CID 143256745
2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82513022
ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate
CID 143176977
1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea
CID 143256519
1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
CID 143256171
1-butyl-3-(3-chloro-2-hydroxyphenyl)urea
CID 174595887

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid (CID 143256664) is 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid is C=C(Nc1cccc(Cl)c1O)Nc1cc(CCCC)nn1-c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid?
The InChIKey is FVVWIKUMPLPETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-3-4-8-17-14-21(26-15(2)25-20-11-6-10-19(24)23(20)31)28(27-17)18-9-5-7-16(12-18)13-22(29)30/h5-7,9-12,14,25-26,31H,2-4,8,13H2,1H3,(H,29,30).
What are the key properties of 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid?
2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid has a molecular weight of 440.93 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-butyl-5-[1-(3-chloro-2-hydroxyanilino)ethenylamino]pyrazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 143256664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).