3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile

C13H12ClN3O2 — CID 171871610

IUPAC3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(O)C(O)C#N
InChIInChI=1S/C13H12ClN3O2/c1-8-11(12(19)10(18)7-15)13(14)17(16-8)9-5-3-2-4-6-9/h2-6,10,12,18-19H,1H3
InChIKeyRGJABJJAGGFTSV-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.75
Rot. Bonds3

About 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171871610) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
PubChem CID171871610
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(O)C(O)C#N
InChIInChI=1S/C13H12ClN3O2/c1-8-11(12(19)10(18)7-15)13(14)17(16-8)9-5-3-2-4-6-9/h2-6,10,12,18-19H,1H3
InChIKeyRGJABJJAGGFTSV-UHFFFAOYSA-N
XLogP1.75
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 156903975
1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine
CID 102547779
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 54752182
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
CID 170821242
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815981
[4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)phenyl]methanol
CID 102580261
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
5-chloro-N-(2-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 3134520
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47005650
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 101421740
(2R)-2-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 91645010

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile (CID 171871610) is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile is Cc1nn(-c2ccccc2)c(Cl)c1C(O)C(O)C#N.
What is the InChIKey of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is RGJABJJAGGFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-11(12(19)10(18)7-15)13(14)17(16-8)9-5-3-2-4-6-9/h2-6,10,12,18-19H,1H3.
What are the key properties of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 277.71 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).