3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

C22H26N6OS — CID 72688388

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)N1CCC(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C22H26N6OS/c1-15-19(16(2)28(25-15)18-7-5-4-6-8-18)9-10-20(29)27-13-11-17(12-14-27)21-23-24-22(30)26(21)3/h4-10,17H,11-14H2,1-3H3,(H,24,30)
InChIKeyNEOOCNJTJOTROA-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.70
Rot. Bonds4

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 72688388) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID72688388
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)N1CCC(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C22H26N6OS/c1-15-19(16(2)28(25-15)18-7-5-4-6-8-18)9-10-20(29)27-13-11-17(12-14-27)21-23-24-22(30)26(21)3/h4-10,17H,11-14H2,1-3H3,(H,24,30)
InChIKeyNEOOCNJTJOTROA-UHFFFAOYSA-N
XLogP3.70
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 72688380
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 154748322
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566963
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56547493
3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688427
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
2-[4-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451790
3-[5-(3-chlorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688401

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (CID 72688388) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)N1CCC(c2n[nH]c(=S)n2C)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NEOOCNJTJOTROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-15-19(16(2)28(25-15)18-7-5-4-6-8-18)9-10-20(29)27-13-11-17(12-14-27)21-23-24-22(30)26(21)3/h4-10,17H,11-14H2,1-3H3,(H,24,30).
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 422.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72688388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).