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

C21H26ClN5O — CID 167427096

IUPAC1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C3CC3)c2)CC1
InChIInChI=1S/C21H26ClN5O/c1-25(2)15-21(28)7-9-26(10-8-21)19-11-20(22)23-13-17(19)4-3-16-12-24-27(14-16)18-5-6-18/h11-14,18,28H,5-10,15H2,1-2H3
InChIKeyNMJLOCYFBPTUST-UHFFFAOYSA-N
MW399.93 g/mol
LogP2.56
Rot. Bonds4

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

1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (PubChem CID 167427096) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
PubChem CID167427096
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C3CC3)c2)CC1
InChIInChI=1S/C21H26ClN5O/c1-25(2)15-21(28)7-9-26(10-8-21)19-11-20(22)23-13-17(19)4-3-16-12-24-27(14-16)18-5-6-18/h11-14,18,28H,5-10,15H2,1-2H3
InChIKeyNMJLOCYFBPTUST-UHFFFAOYSA-N
XLogP2.56
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 52.56
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-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (CID 167427096) is 1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is CN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C3CC3)c2)CC1.
What is the InChIKey of 1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
The InChIKey is NMJLOCYFBPTUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-25(2)15-21(28)7-9-26(10-8-21)19-11-20(22)23-13-17(19)4-3-16-12-24-27(14-16)18-5-6-18/h11-14,18,28H,5-10,15H2,1-2H3.
What are the key properties of 1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?
1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol has a molecular weight of 399.93 g/mol, XLogP of 2.56, 4 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-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is sourced from PubChem (CID 167427096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).