1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol

C19H24ClN5O — CID 167426986

IUPAC1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H24ClN5O/c1-23(2)14-19(26)6-8-25(9-7-19)17-10-18(20)21-12-16(17)5-4-15-11-22-24(3)13-15/h10-13,26H,6-9,14H2,1-3H3
InChIKeyJGASVRQDHRPMGC-UHFFFAOYSA-N
MW373.89 g/mol
LogP1.76
Rot. Bonds3

About 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol

1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (PubChem CID 167426986) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
PubChem CID167426986
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Name1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H24ClN5O/c1-23(2)14-19(26)6-8-25(9-7-19)17-10-18(20)21-12-16(17)5-4-15-11-22-24(3)13-15/h10-13,26H,6-9,14H2,1-3H3
InChIKeyJGASVRQDHRPMGC-UHFFFAOYSA-N
XLogP1.76
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (CID 167426986) is 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is CN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1.
What is the InChIKey of 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The InChIKey is JGASVRQDHRPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c1-23(2)14-19(26)6-8-25(9-7-19)17-10-18(20)21-12-16(17)5-4-15-11-22-24(3)13-15/h10-13,26H,6-9,14H2,1-3H3.
What are the key properties of 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol has a molecular weight of 373.89 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is sourced from PubChem (CID 167426986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).