3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one

C20H20ClN7O2S — CID 3831470

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)Cc1csc(-c2cnccn2)n1
InChIInChI=1S/C20H20ClN7O2S/c1-13-15(19(21)26(2)25-13)4-5-17(29)27-8-3-9-28(27)18(30)10-14-12-31-20(24-14)16-11-22-6-7-23-16/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyUNCUJWSIOUPKGO-UHFFFAOYSA-N
MW457.95 g/mol
LogP2.53
Rot. Bonds5

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one (PubChem CID 3831470) has the molecular formula C20H20ClN7O2S and a molecular weight of 457.95 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one
PubChem CID3831470
Molecular FormulaC20H20ClN7O2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)Cc1csc(-c2cnccn2)n1
InChIInChI=1S/C20H20ClN7O2S/c1-13-15(19(21)26(2)25-13)4-5-17(29)27-8-3-9-28(27)18(30)10-14-12-31-20(24-14)16-11-22-6-7-23-16/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyUNCUJWSIOUPKGO-UHFFFAOYSA-N
XLogP2.53
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one (CID 3831470) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one is Cc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)Cc1csc(-c2cnccn2)n1.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one?
The InChIKey is UNCUJWSIOUPKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2S/c1-13-15(19(21)26(2)25-13)4-5-17(29)27-8-3-9-28(27)18(30)10-14-12-31-20(24-14)16-11-22-6-7-23-16/h4-7,11-12H,3,8-10H2,1-2H3.
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one has a molecular weight of 457.95 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3831470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).