[3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol

C14H20F2N2O3 — CID 167239528

IUPAC[3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol
SMILESOC(O)c1c(C(F)F)c(C2CC2)nn1CC1CCOCC1
InChIInChI=1S/C14H20F2N2O3/c15-13(16)10-11(9-1-2-9)17-18(12(10)14(19)20)7-8-3-5-21-6-4-8/h8-9,13-14,19-20H,1-7H2
InChIKeyITEMQTNRBCOGLU-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.11
Rot. Bonds5

About [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol

[3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol (PubChem CID 167239528) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol.

Molecular Properties

Compound Name[3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol
PubChem CID167239528
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol
SMILESOC(O)c1c(C(F)F)c(C2CC2)nn1CC1CCOCC1
InChIInChI=1S/C14H20F2N2O3/c15-13(16)10-11(9-1-2-9)17-18(12(10)14(19)20)7-8-3-5-21-6-4-8/h8-9,13-14,19-20H,1-7H2
InChIKeyITEMQTNRBCOGLU-UHFFFAOYSA-N
XLogP2.11
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol?
The IUPAC name of [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol (CID 167239528) is [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol.
What is the SMILES notation for [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol?
The canonical SMILES for [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol is OC(O)c1c(C(F)F)c(C2CC2)nn1CC1CCOCC1.
What is the InChIKey of [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol?
The InChIKey is ITEMQTNRBCOGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c15-13(16)10-11(9-1-2-9)17-18(12(10)14(19)20)7-8-3-5-21-6-4-8/h8-9,13-14,19-20H,1-7H2.
What are the key properties of [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol?
[3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol has a molecular weight of 302.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazol-5-yl]methanediol is sourced from PubChem (CID 167239528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).