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

C12H14ClIN4O — CID 166559982

IUPAC[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol
SMILESCn1cc(I)c(C(O)c2cn(CC3CC3)nc2Cl)n1
InChIInChI=1S/C12H14ClIN4O/c1-17-6-9(14)10(15-17)11(19)8-5-18(16-12(8)13)4-7-2-3-7/h5-7,11,19H,2-4H2,1H3
InChIKeyUEEZRSCPHUVHRQ-UHFFFAOYSA-N
MW392.63 g/mol
LogP2.37
Rot. Bonds4

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

[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol (PubChem CID 166559982) has the molecular formula C12H14ClIN4O and a molecular weight of 392.63 g/mol. Its IUPAC name is [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol.

Molecular Properties

Compound Name[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol
PubChem CID166559982
Molecular FormulaC12H14ClIN4O
Molecular Weight392.63 g/mol
Exact Mass391.99
IUPAC Name[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol
SMILESCn1cc(I)c(C(O)c2cn(CC3CC3)nc2Cl)n1
InChIInChI=1S/C12H14ClIN4O/c1-17-6-9(14)10(15-17)11(19)8-5-18(16-12(8)13)4-7-2-3-7/h5-7,11,19H,2-4H2,1H3
InChIKeyUEEZRSCPHUVHRQ-UHFFFAOYSA-N
XLogP2.37
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 52.37
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 [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol?
The IUPAC name of [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol (CID 166559982) is [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol.
What is the SMILES notation for [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol?
The canonical SMILES for [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol is Cn1cc(I)c(C(O)c2cn(CC3CC3)nc2Cl)n1.
What is the InChIKey of [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol?
The InChIKey is UEEZRSCPHUVHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN4O/c1-17-6-9(14)10(15-17)11(19)8-5-18(16-12(8)13)4-7-2-3-7/h5-7,11,19H,2-4H2,1H3.
What are the key properties of [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol?
[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol has a molecular weight of 392.63 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol is sourced from PubChem (CID 166559982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).