(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C13H16N4O — CID 19582262

IUPAC(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H16N4O/c1-9-13(10(2)16(3)15-9)12(18)6-5-11-7-8-14-17(11)4/h5-8H,1-4H3/b6-5+
InChIKeyJABVUELPWYUWPT-AATRIKPKSA-N
MW244.30 g/mol
LogP1.67
Rot. Bonds3

About (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19582262) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19582262
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H16N4O/c1-9-13(10(2)16(3)15-9)12(18)6-5-11-7-8-14-17(11)4/h5-8H,1-4H3/b6-5+
InChIKeyJABVUELPWYUWPT-AATRIKPKSA-N
XLogP1.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567619
(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19553006
3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71834442
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 122635097
(E)-3-(2-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557362
(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 60590797
(E)-1-(2,4-dihydroxyphenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540752
2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide
CID 48550919
1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
CID 166472401
(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 19582262) is (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C(=O)/C=C/c1ccnn1C.
What is the InChIKey of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JABVUELPWYUWPT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-13(10(2)16(3)15-9)12(18)6-5-11-7-8-14-17(11)4/h5-8H,1-4H3/b6-5+.
What are the key properties of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 244.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19582262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).