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

C11H13ClIN5O — CID 166559954

IUPAC[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCn1nc(I)c(C(O)c2cn(CC3CC3)nc2Cl)n1
InChIInChI=1S/C11H13ClIN5O/c1-17-14-8(11(13)16-17)9(19)7-5-18(15-10(7)12)4-6-2-3-6/h5-6,9,19H,2-4H2,1H3
InChIKeyAFZGUFMNTQDZLT-UHFFFAOYSA-N
MW393.62 g/mol
LogP1.76
Rot. Bonds4

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

[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (PubChem CID 166559954) has the molecular formula C11H13ClIN5O and a molecular weight of 393.62 g/mol. Its IUPAC name is [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
PubChem CID166559954
Molecular FormulaC11H13ClIN5O
Molecular Weight393.62 g/mol
Exact Mass392.99
IUPAC Name[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCn1nc(I)c(C(O)c2cn(CC3CC3)nc2Cl)n1
InChIInChI=1S/C11H13ClIN5O/c1-17-14-8(11(13)16-17)9(19)7-5-18(15-10(7)12)4-6-2-3-6/h5-6,9,19H,2-4H2,1H3
InChIKeyAFZGUFMNTQDZLT-UHFFFAOYSA-N
XLogP1.76
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 51.76
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 [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The IUPAC name of [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (CID 166559954) is [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.
What is the SMILES notation for [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The canonical SMILES for [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is Cn1nc(I)c(C(O)c2cn(CC3CC3)nc2Cl)n1.
What is the InChIKey of [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The InChIKey is AFZGUFMNTQDZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClIN5O/c1-17-14-8(11(13)16-17)9(19)7-5-18(15-10(7)12)4-6-2-3-6/h5-6,9,19H,2-4H2,1H3.
What are the key properties of [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol has a molecular weight of 393.62 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is sourced from PubChem (CID 166559954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).