[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H20Cl2N6OS — CID 27647450

IUPAC[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C22H20Cl2N6OS/c1-14-17-12-19(20(31)28-7-9-29(10-8-28)22-25-5-2-6-26-22)32-21(17)30(27-14)13-15-3-4-16(23)11-18(15)24/h2-6,11-12H,7-10,13H2,1H3
InChIKeyUCASNYUQIGXGMD-UHFFFAOYSA-N
MW487.42 g/mol
LogP4.51
Rot. Bonds4

About [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 27647450) has the molecular formula C22H20Cl2N6OS and a molecular weight of 487.42 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID27647450
Molecular FormulaC22H20Cl2N6OS
Molecular Weight487.42 g/mol
Exact Mass486.08
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C22H20Cl2N6OS/c1-14-17-12-19(20(31)28-7-9-29(10-8-28)22-25-5-2-6-26-22)32-21(17)30(27-14)13-15-3-4-16(23)11-18(15)24/h2-6,11-12H,7-10,13H2,1H3
InChIKeyUCASNYUQIGXGMD-UHFFFAOYSA-N
XLogP4.51
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56543726
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2017715
1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(3-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35031290
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040229
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
1-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
1-[(2,4-dichlorophenyl)methyl]-N-ethoxy-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17459649
[1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55464900
(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633544
ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
CID 46652645
1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78795896
1-[(2,4-dichlorophenyl)methyl]-N-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 27647450) is [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCN(c4ncccn4)CC3)cc12.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is UCASNYUQIGXGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6OS/c1-14-17-12-19(20(31)28-7-9-29(10-8-28)22-25-5-2-6-26-22)32-21(17)30(27-14)13-15-3-4-16(23)11-18(15)24/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 487.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 27647450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).