5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine

C16H21ClN6 — CID 50956386

IUPAC5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine
SMILESC=CCn1cc(CN2CCN(c3ncc(Cl)cn3)CC2)c(C)n1
InChIInChI=1S/C16H21ClN6/c1-3-4-23-12-14(13(2)20-23)11-21-5-7-22(8-6-21)16-18-9-15(17)10-19-16/h3,9-10,12H,1,4-8,11H2,2H3
InChIKeyNVYIINPENGYDAU-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.14
Rot. Bonds5

About 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine

5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 50956386) has the molecular formula C16H21ClN6 and a molecular weight of 332.84 g/mol. Its IUPAC name is 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine
PubChem CID50956386
Molecular FormulaC16H21ClN6
Molecular Weight332.84 g/mol
Exact Mass332.15
IUPAC Name5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine
SMILESC=CCn1cc(CN2CCN(c3ncc(Cl)cn3)CC2)c(C)n1
InChIInChI=1S/C16H21ClN6/c1-3-4-23-12-14(13(2)20-23)11-21-5-7-22(8-6-21)16-18-9-15(17)10-19-16/h3,9-10,12H,1,4-8,11H2,2H3
InChIKeyNVYIINPENGYDAU-UHFFFAOYSA-N
XLogP2.14
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine (CID 50956386) is 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine is C=CCn1cc(CN2CCN(c3ncc(Cl)cn3)CC2)c(C)n1.
What is the InChIKey of 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is NVYIINPENGYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6/c1-3-4-23-12-14(13(2)20-23)11-21-5-7-22(8-6-21)16-18-9-15(17)10-19-16/h3,9-10,12H,1,4-8,11H2,2H3.
What are the key properties of 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine?
5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 332.84 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 50956386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).