(3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol

C17H21ClN4O — CID 172626805

IUPAC(3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2cc(Cl)ncc2-c2cnn(CC3CC3)c2)C1
InChIInChI=1S/C17H21ClN4O/c18-17-6-16(21-5-1-2-14(23)11-21)15(8-19-17)13-7-20-22(10-13)9-12-3-4-12/h6-8,10,12,14,23H,1-5,9,11H2/t14-/m0/s1
InChIKeyAXYSZDLZXMWJRP-AWEZNQCLSA-N
MW332.84 g/mol
LogP2.97
Rot. Bonds4

About (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol

(3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol (PubChem CID 172626805) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol
PubChem CID172626805
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2cc(Cl)ncc2-c2cnn(CC3CC3)c2)C1
InChIInChI=1S/C17H21ClN4O/c18-17-6-16(21-5-1-2-14(23)11-21)15(8-19-17)13-7-20-22(10-13)9-12-3-4-12/h6-8,10,12,14,23H,1-5,9,11H2/t14-/m0/s1
InChIKeyAXYSZDLZXMWJRP-AWEZNQCLSA-N
XLogP2.97
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol (CID 172626805) is (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol is O[C@H]1CCCN(c2cc(Cl)ncc2-c2cnn(CC3CC3)c2)C1.
What is the InChIKey of (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol?
The InChIKey is AXYSZDLZXMWJRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-17-6-16(21-5-1-2-14(23)11-21)15(8-19-17)13-7-20-22(10-13)9-12-3-4-12/h6-8,10,12,14,23H,1-5,9,11H2/t14-/m0/s1.
What are the key properties of (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol?
(3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol has a molecular weight of 332.84 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 172626805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).