5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride

C18H23ClN4O — CID 162318793

IUPAC5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride
SMILESCc1[nH]n(C2=CC=CCN2C(C)C)c(=O)c1Cc1cccnc1.Cl
InChIInChI=1S/C18H22N4O.ClH/c1-13(2)21-10-5-4-8-17(21)22-18(23)16(14(3)20-22)11-15-7-6-9-19-12-15;/h4-9,12-13,20H,10-11H2,1-3H3;1H
InChIKeyDLYXGWZARQTXHQ-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.97
Rot. Bonds4

About 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride

5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride (PubChem CID 162318793) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride
PubChem CID162318793
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride
SMILESCc1[nH]n(C2=CC=CCN2C(C)C)c(=O)c1Cc1cccnc1.Cl
InChIInChI=1S/C18H22N4O.ClH/c1-13(2)21-10-5-4-8-17(21)22-18(23)16(14(3)20-22)11-15-7-6-9-19-12-15;/h4-9,12-13,20H,10-11H2,1-3H3;1H
InChIKeyDLYXGWZARQTXHQ-UHFFFAOYSA-N
XLogP2.97
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride (CID 162318793) is 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride is Cc1[nH]n(C2=CC=CCN2C(C)C)c(=O)c1Cc1cccnc1.Cl.
What is the InChIKey of 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride?
The InChIKey is DLYXGWZARQTXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.ClH/c1-13(2)21-10-5-4-8-17(21)22-18(23)16(14(3)20-22)11-15-7-6-9-19-12-15;/h4-9,12-13,20H,10-11H2,1-3H3;1H.
What are the key properties of 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride?
5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-propan-2-yl-2H-pyridin-6-yl)-4-(pyridin-3-ylmethyl)-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 162318793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).