cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol

C9H13IN2O2 — CID 67004572

IUPACcis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1nn(C2C[C@@H](O)[C@@H](O)C2)cc1I
InChIInChI=1S/C9H13IN2O2/c1-5-7(10)4-12(11-5)6-2-8(13)9(14)3-6/h4,6,8-9,13-14H,2-3H2,1H3/t6?,8-,9+
InChIKeyGCPFNLWGBCWCLO-WQHRFCHWSA-N
MW308.12 g/mol
LogP0.85
Rot. Bonds1

About cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol

cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol (PubChem CID 67004572) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol
PubChem CID67004572
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Namecis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1nn(C2C[C@@H](O)[C@@H](O)C2)cc1I
InChIInChI=1S/C9H13IN2O2/c1-5-7(10)4-12(11-5)6-2-8(13)9(14)3-6/h4,6,8-9,13-14H,2-3H2,1H3/t6?,8-,9+
InChIKeyGCPFNLWGBCWCLO-WQHRFCHWSA-N
XLogP0.85
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol (CID 67004572) is cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol is Cc1nn(C2C[C@@H](O)[C@@H](O)C2)cc1I.
What is the InChIKey of cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The InChIKey is GCPFNLWGBCWCLO-WQHRFCHWSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-5-7(10)4-12(11-5)6-2-8(13)9(14)3-6/h4,6,8-9,13-14H,2-3H2,1H3/t6?,8-,9+.
What are the key properties of cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol?
cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol has a molecular weight of 308.12 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-(4-iodo-3-methylpyrazol-1-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 67004572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).