[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol

C12H16IN5O — CID 166559841

IUPAC[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1nn(C)nc1I
InChIInChI=1S/C12H16IN5O/c1-7-9(6-18(14-7)5-8-3-4-8)11(19)10-12(13)16-17(2)15-10/h6,8,11,19H,3-5H2,1-2H3
InChIKeyPSVBCQRUHYNSGO-UHFFFAOYSA-N
MW373.20 g/mol
LogP1.42
Rot. Bonds4

About [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol

[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (PubChem CID 166559841) has the molecular formula C12H16IN5O and a molecular weight of 373.20 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
PubChem CID166559841
Molecular FormulaC12H16IN5O
Molecular Weight373.20 g/mol
Exact Mass373.04
IUPAC Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1nn(C)nc1I
InChIInChI=1S/C12H16IN5O/c1-7-9(6-18(14-7)5-8-3-4-8)11(19)10-12(13)16-17(2)15-10/h6,8,11,19H,3-5H2,1-2H3
InChIKeyPSVBCQRUHYNSGO-UHFFFAOYSA-N
XLogP1.42
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-(5-iodo-2-methyltriazol-4-yl)methanol?
The IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (CID 166559841) is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The canonical SMILES for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is Cc1nn(CC2CC2)cc1C(O)c1nn(C)nc1I.
What is the InChIKey of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The InChIKey is PSVBCQRUHYNSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN5O/c1-7-9(6-18(14-7)5-8-3-4-8)11(19)10-12(13)16-17(2)15-10/h6,8,11,19H,3-5H2,1-2H3.
What are the key properties of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol has a molecular weight of 373.20 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is sourced from PubChem (CID 166559841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).