2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole

C28H31Cl2IN6O2 — CID 165067590

IUPAC2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
SMILESCc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.Cc1nn(CC2CC2)cc1I.O=Cc1cccnc1Cl
InChIInChI=1S/C14H16ClN3O.C8H11IN2.C6H4ClNO/c1-9-12(8-18(17-9)7-10-4-5-10)13(19)11-3-2-6-16-14(11)15;1-6-8(9)5-11(10-6)4-7-2-3-7;7-6-5(4-9)2-1-3-8-6/h2-3,6,8,10,13,19H,4-5,7H2,1H3;5,7H,2-4H2,1H3;1-4H
InChIKeySFKULTHUMKSCBY-UHFFFAOYSA-N
MW681.41 g/mol
LogP6.49
Rot. Bonds7

About 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole

2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole (PubChem CID 165067590) has the molecular formula C28H31Cl2IN6O2 and a molecular weight of 681.41 g/mol. Its IUPAC name is 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole.

Molecular Properties

Compound Name2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
PubChem CID165067590
Molecular FormulaC28H31Cl2IN6O2
Molecular Weight681.41 g/mol
Exact Mass680.09
IUPAC Name2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
SMILESCc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.Cc1nn(CC2CC2)cc1I.O=Cc1cccnc1Cl
InChIInChI=1S/C14H16ClN3O.C8H11IN2.C6H4ClNO/c1-9-12(8-18(17-9)7-10-4-5-10)13(19)11-3-2-6-16-14(11)15;1-6-8(9)5-11(10-6)4-7-2-3-7;7-6-5(4-9)2-1-3-8-6/h2-3,6,8,10,13,19H,4-5,7H2,1H3;5,7H,2-4H2,1H3;1-4H
InChIKeySFKULTHUMKSCBY-UHFFFAOYSA-N
XLogP6.49
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.41
LogP ≤ 56.49
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

(4-Chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 159139558
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164950197
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
3-Bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
CID 165048136
4-Bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
CID 165062990
Magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide
CID 165080849
5-Bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde
CID 165099205
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-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole?
The IUPAC name of 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole (CID 165067590) is 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole.
What is the SMILES notation for 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole?
The canonical SMILES for 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole is Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.Cc1nn(CC2CC2)cc1I.O=Cc1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole?
The InChIKey is SFKULTHUMKSCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O.C8H11IN2.C6H4ClNO/c1-9-12(8-18(17-9)7-10-4-5-10)13(19)11-3-2-6-16-14(11)15;1-6-8(9)5-11(10-6)4-7-2-3-7;7-6-5(4-9)2-1-3-8-6/h2-3,6,8,10,13,19H,4-5,7H2,1H3;5,7H,2-4H2,1H3;1-4H.
What are the key properties of 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole?
2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole has a molecular weight of 681.41 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole is sourced from PubChem (CID 165067590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).