[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

C13H17IN4O — CID 164719031

IUPAC[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I
InChIInChI=1S/C13H17IN4O/c1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14/h6-7,9,12,19H,3-5H2,1-2H3
InChIKeyXGLMBUGCKPZBHO-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.02
Rot. Bonds4

About [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 164719031) has the molecular formula C13H17IN4O and a molecular weight of 372.21 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
PubChem CID164719031
Molecular FormulaC13H17IN4O
Molecular Weight372.21 g/mol
Exact Mass372.04
IUPAC Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I
InChIInChI=1S/C13H17IN4O/c1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14/h6-7,9,12,19H,3-5H2,1-2H3
InChIKeyXGLMBUGCKPZBHO-UHFFFAOYSA-N
XLogP2.02
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 164719031) is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is Cc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I.
What is the InChIKey of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The InChIKey is XGLMBUGCKPZBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4O/c1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14/h6-7,9,12,19H,3-5H2,1-2H3.
What are the key properties of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 372.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 164719031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).