5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H12F2N6O — CID 140704142

IUPAC5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILES[C-]#[N+]c1c[nH]n2c(=O)c(C(C)C)c(-c3cnn(C(F)F)c3)nc12
InChIInChI=1S/C14H12F2N6O/c1-7(2)10-11(8-4-18-21(6-8)14(15)16)20-12-9(17-3)5-19-22(12)13(10)23/h4-7,14,19H,1-2H3
InChIKeyPFOSBOIDHFESEV-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.96
Rot. Bonds3

About 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 140704142) has the molecular formula C14H12F2N6O and a molecular weight of 318.29 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID140704142
Molecular FormulaC14H12F2N6O
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILES[C-]#[N+]c1c[nH]n2c(=O)c(C(C)C)c(-c3cnn(C(F)F)c3)nc12
InChIInChI=1S/C14H12F2N6O/c1-7(2)10-11(8-4-18-21(6-8)14(15)16)20-12-9(17-3)5-19-22(12)13(10)23/h4-7,14,19H,1-2H3
InChIKeyPFOSBOIDHFESEV-UHFFFAOYSA-N
XLogP2.96
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 140704142) is 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is [C-]#[N+]c1c[nH]n2c(=O)c(C(C)C)c(-c3cnn(C(F)F)c3)nc12.
What is the InChIKey of 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PFOSBOIDHFESEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O/c1-7(2)10-11(8-4-18-21(6-8)14(15)16)20-12-9(17-3)5-19-22(12)13(10)23/h4-7,14,19H,1-2H3.
What are the key properties of 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 318.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 140704142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).