4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile

C15H14ClN3O2 — CID 178146760

IUPAC4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)C(O)C(O)c1ccc(Cl)cc1-c1cnn(C)c1
InChIInChI=1S/C15H14ClN3O2/c1-9(6-17)14(20)15(21)12-4-3-11(16)5-13(12)10-7-18-19(2)8-10/h3-5,7-8,14-15,20-21H,1H2,2H3
InChIKeyBPWMNVDZOSRLTG-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.21
Rot. Bonds4

About 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile

4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile (PubChem CID 178146760) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile.

Molecular Properties

Compound Name4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile
PubChem CID178146760
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)C(O)C(O)c1ccc(Cl)cc1-c1cnn(C)c1
InChIInChI=1S/C15H14ClN3O2/c1-9(6-17)14(20)15(21)12-4-3-11(16)5-13(12)10-7-18-19(2)8-10/h3-5,7-8,14-15,20-21H,1H2,2H3
InChIKeyBPWMNVDZOSRLTG-UHFFFAOYSA-N
XLogP2.21
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile
CID 178146743
4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile
CID 178146747
4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile
CID 178146735
4-(2-fluoro-5-methylphenyl)-1-methylpyrazole
CID 59578603
methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate
CID 178146699
5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane
CID 178146710
4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile
CID 121383010
4-(2-fluoro-4-methylphenyl)-1-methylpyrazole
CID 121373425
(2,4-dichlorophenyl)-(1-methylpyrazol-4-yl)methanamine
CID 43124207
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
4-(2-fluoro-5-propan-2-ylphenyl)-1-methylpyrazole
CID 121383038
1-(4-chloro-2-methylphenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 114028295

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile?
The IUPAC name of 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile (CID 178146760) is 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile.
What is the SMILES notation for 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile?
The canonical SMILES for 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile is C=C(C#N)C(O)C(O)c1ccc(Cl)cc1-c1cnn(C)c1.
What is the InChIKey of 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile?
The InChIKey is BPWMNVDZOSRLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9(6-17)14(20)15(21)12-4-3-11(16)5-13(12)10-7-18-19(2)8-10/h3-5,7-8,14-15,20-21H,1H2,2H3.
What are the key properties of 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile?
4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile has a molecular weight of 303.75 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile is sourced from PubChem (CID 178146760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).