2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride

C17H22ClN5 — CID 22097340

IUPAC2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride
SMILESCC1=CCN(C/C=C/c2cnn(-c3ncccn3)c2C)CC1.Cl
InChIInChI=1S/C17H21N5.ClH/c1-14-6-11-21(12-7-14)10-3-5-16-13-20-22(15(16)2)17-18-8-4-9-19-17;/h3-6,8-9,13H,7,10-12H2,1-2H3;1H/b5-3+;
InChIKeyCDOZVXVBFUIFFA-WGCWOXMQSA-N
MW331.85 g/mol
LogP3.06
Rot. Bonds4

About 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride

2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride (PubChem CID 22097340) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride
PubChem CID22097340
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride
SMILESCC1=CCN(C/C=C/c2cnn(-c3ncccn3)c2C)CC1.Cl
InChIInChI=1S/C17H21N5.ClH/c1-14-6-11-21(12-7-14)10-3-5-16-13-20-22(15(16)2)17-18-8-4-9-19-17;/h3-6,8-9,13H,7,10-12H2,1-2H3;1H/b5-3+;
InChIKeyCDOZVXVBFUIFFA-WGCWOXMQSA-N
XLogP3.06
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride?
The IUPAC name of 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride (CID 22097340) is 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride?
The canonical SMILES for 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride is CC1=CCN(C/C=C/c2cnn(-c3ncccn3)c2C)CC1.Cl.
What is the InChIKey of 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride?
The InChIKey is CDOZVXVBFUIFFA-WGCWOXMQSA-N. The full InChI is InChI=1S/C17H21N5.ClH/c1-14-6-11-21(12-7-14)10-3-5-16-13-20-22(15(16)2)17-18-8-4-9-19-17;/h3-6,8-9,13H,7,10-12H2,1-2H3;1H/b5-3+;.
What are the key properties of 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride?
2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride is sourced from PubChem (CID 22097340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).