4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

C17H19F2N5O — CID 175954255

IUPAC4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc(N3CC=C4N=CC=CN43)c(C(F)F)n2)CC1
InChIInChI=1S/C17H19F2N5O/c18-17(19)16-14(23-9-6-15-20-7-1-8-24(15)23)10-22(21-16)13-4-2-12(11-25)3-5-13/h1,6-8,10-13,17H,2-5,9H2
InChIKeyVDBZITVYGSGAEM-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.23
Rot. Bonds4

About 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (PubChem CID 175954255) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
PubChem CID175954255
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc(N3CC=C4N=CC=CN43)c(C(F)F)n2)CC1
InChIInChI=1S/C17H19F2N5O/c18-17(19)16-14(23-9-6-15-20-7-1-8-24(15)23)10-22(21-16)13-4-2-12(11-25)3-5-13/h1,6-8,10-13,17H,2-5,9H2
InChIKeyVDBZITVYGSGAEM-UHFFFAOYSA-N
XLogP3.23
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (CID 175954255) is 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(n2cc(N3CC=C4N=CC=CN43)c(C(F)F)n2)CC1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The InChIKey is VDBZITVYGSGAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c18-17(19)16-14(23-9-6-15-20-7-1-8-24(15)23)10-22(21-16)13-4-2-12(11-25)3-5-13/h1,6-8,10-13,17H,2-5,9H2.
What are the key properties of 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde has a molecular weight of 347.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 175954255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).