1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol

C13H13ClN2O — CID 156903975

IUPAC1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
SMILESC=CC(O)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN2O/c1-3-11(17)12-9(2)15-16(13(12)14)10-7-5-4-6-8-10/h3-8,11,17H,1H2,2H3
InChIKeyZMEVCOMZSAVVNZ-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.05
Rot. Bonds3

About 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol

1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol (PubChem CID 156903975) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
PubChem CID156903975
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
SMILESC=CC(O)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN2O/c1-3-11(17)12-9(2)15-16(13(12)14)10-7-5-4-6-8-10/h3-8,11,17H,1H2,2H3
InChIKeyZMEVCOMZSAVVNZ-UHFFFAOYSA-N
XLogP3.05
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
CID 171871610
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
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
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
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 101421740
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
(2R)-2-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 91645010
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
CID 170821242

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol?
The IUPAC name of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol (CID 156903975) is 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol is C=CC(O)c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol?
The InChIKey is ZMEVCOMZSAVVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-3-11(17)12-9(2)15-16(13(12)14)10-7-5-4-6-8-10/h3-8,11,17H,1H2,2H3.
What are the key properties of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol?
1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol has a molecular weight of 248.71 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol is sourced from PubChem (CID 156903975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).