(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one

C21H19ClN2O3 — CID 122414123

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1Cl
InChIInChI=1S/C21H19ClN2O3/c1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b7-5+
InChIKeyGHBMUBDTENMYQI-FNORWQNLSA-N
MW382.85 g/mol
LogP3.92
Rot. Bonds6

About (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one (PubChem CID 122414123) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
PubChem CID122414123
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1Cl
InChIInChI=1S/C21H19ClN2O3/c1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b7-5+
InChIKeyGHBMUBDTENMYQI-FNORWQNLSA-N
XLogP3.92
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414119
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414209
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 123446408
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 158774661
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 123340049
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414074
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 123999907
(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
CID 122414170
(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 122414196
1-(3-chloro-4-nitrophenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 154075258

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one (CID 122414123) is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1Cl.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one?
The InChIKey is GHBMUBDTENMYQI-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b7-5+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one has a molecular weight of 382.85 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).