2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde

C26H27Cl2IN6O2 — CID 164950197

IUPAC2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
SMILESClc1ncccc1I.O=Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cccnc1Cl
InChIInChI=1S/C13H14ClN3O.C8H10N2O.C5H3ClIN/c14-13-11(2-1-5-15-13)12(18)10-6-16-17(8-10)7-9-3-4-9;11-6-8-3-9-10(5-8)4-7-1-2-7;6-5-4(7)2-1-3-8-5/h1-2,5-6,8-9,12,18H,3-4,7H2;3,5-7H,1-2,4H2;1-3H
InChIKeyAKPJWLWOTNJURQ-UHFFFAOYSA-N
MW653.35 g/mol
LogP5.87
Rot. Bonds7

About 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde

2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde (PubChem CID 164950197) has the molecular formula C26H27Cl2IN6O2 and a molecular weight of 653.35 g/mol. Its IUPAC name is 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
PubChem CID164950197
Molecular FormulaC26H27Cl2IN6O2
Molecular Weight653.35 g/mol
Exact Mass652.06
IUPAC Name2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
SMILESClc1ncccc1I.O=Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cccnc1Cl
InChIInChI=1S/C13H14ClN3O.C8H10N2O.C5H3ClIN/c14-13-11(2-1-5-15-13)12(18)10-6-16-17(8-10)7-9-3-4-9;11-6-8-3-9-10(5-8)4-7-1-2-7;6-5-4(7)2-1-3-8-5/h1-2,5-6,8-9,12,18H,3-4,7H2;3,5-7H,1-2,4H2;1-3H
InChIKeyAKPJWLWOTNJURQ-UHFFFAOYSA-N
XLogP5.87
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-3-[[4-(cyclopropylmethyl)pyrazol-1-yl]methyl]pyridine;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol
CID 164997630
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine
CID 165033585
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
CID 165037120
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
CID 165041768
2-Chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
CID 165044269
4-Bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
CID 165062990
2-Chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
CID 165067590
Magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide
CID 165080849
2-Chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol
CID 165106562

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde (CID 164950197) is 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde is Clc1ncccc1I.O=Cc1cnn(CC2CC2)c1.OC(c1cnn(CC2CC2)c1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
The InChIKey is AKPJWLWOTNJURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O.C8H10N2O.C5H3ClIN/c14-13-11(2-1-5-15-13)12(18)10-6-16-17(8-10)7-9-3-4-9;11-6-8-3-9-10(5-8)4-7-1-2-7;6-5-4(7)2-1-3-8-5/h1-2,5-6,8-9,12,18H,3-4,7H2;3,5-7H,1-2,4H2;1-3H.
What are the key properties of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde has a molecular weight of 653.35 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 164950197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).