2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol

C26H28Cl2N6O — CID 165044269

IUPAC2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
SMILESClc1ncccc1Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cccnc1Cl
InChIInChI=1S/C13H14ClN3O.C13H14ClN3/c14-13-11(2-1-5-15-13)12(18)10-6-16-17(8-10)7-9-3-4-9;14-13-12(2-1-5-15-13)6-11-7-16-17(9-11)8-10-3-4-10/h1-2,5-6,8-9,12,18H,3-4,7H2;1-2,5,7,9-10H,3-4,6,8H2
InChIKeyOQDLQQMSJGDSNV-UHFFFAOYSA-N
MW511.46 g/mol
LogP5.36
Rot. Bonds8

About 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol

2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol (PubChem CID 165044269) has the molecular formula C26H28Cl2N6O and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
PubChem CID165044269
Molecular FormulaC26H28Cl2N6O
Molecular Weight511.46 g/mol
Exact Mass510.17
IUPAC Name2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
SMILESClc1ncccc1Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cccnc1Cl
InChIInChI=1S/C13H14ClN3O.C13H14ClN3/c14-13-11(2-1-5-15-13)12(18)10-6-16-17(8-10)7-9-3-4-9;14-13-12(2-1-5-15-13)6-11-7-16-17(9-11)8-10-3-4-10/h1-2,5-6,8-9,12,18H,3-4,7H2;1-2,5,7,9-10H,3-4,6,8H2
InChIKeyOQDLQQMSJGDSNV-UHFFFAOYSA-N
XLogP5.36
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
CID 157187345
3-(Chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
CID 158223838
3-(Chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
CID 159587855
3-(Chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
CID 160921937
(6-Chloro-3-pyridinyl)methanol;[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methanol
CID 160967962
4-[(2-Chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
CID 164718581
(2-Chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol
CID 164719165
(2-Chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
CID 164719436
2-Bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol
CID 164949438
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164950197
(2-Chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
CID 164981703
2-Chloro-3-[[4-(cyclopropylmethyl)pyrazol-1-yl]methyl]pyridine;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol
CID 164997630

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
The IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol (CID 165044269) is 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
The canonical SMILES for 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol is Clc1ncccc1Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
The InChIKey is OQDLQQMSJGDSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O.C13H14ClN3/c14-13-11(2-1-5-15-13)12(18)10-6-16-17(8-10)7-9-3-4-9;14-13-12(2-1-5-15-13)6-11-7-16-17(9-11)8-10-3-4-10/h1-2,5-6,8-9,12,18H,3-4,7H2;1-2,5,7,9-10H,3-4,6,8H2.
What are the key properties of 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol has a molecular weight of 511.46 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 165044269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).