2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone

C23H29F2N5O — CID 166800833

IUPAC2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
SMILESCCCC(C)C1CCC(n2cc(CC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1
InChIInChI=1S/C23H29F2N5O/c1-3-5-15(2)16-6-8-18(9-7-16)30-14-17(21(28-30)22(24)25)12-20(31)19-13-27-29-11-4-10-26-23(19)29/h4,10-11,13-16,18,22H,3,5-9,12H2,1-2H3
InChIKeyDDCCCYWODLPFFA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.46
Rot. Bonds8

About 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone

2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone (PubChem CID 166800833) has the molecular formula C23H29F2N5O and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
PubChem CID166800833
Molecular FormulaC23H29F2N5O
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
SMILESCCCC(C)C1CCC(n2cc(CC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1
InChIInChI=1S/C23H29F2N5O/c1-3-5-15(2)16-6-8-18(9-7-16)30-14-17(21(28-30)22(24)25)12-20(31)19-13-27-29-11-4-10-26-23(19)29/h4,10-11,13-16,18,22H,3,5-9,12H2,1-2H3
InChIKeyDDCCCYWODLPFFA-UHFFFAOYSA-N
XLogP5.46
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?
The IUPAC name of 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone (CID 166800833) is 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone is CCCC(C)C1CCC(n2cc(CC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?
The InChIKey is DDCCCYWODLPFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O/c1-3-5-15(2)16-6-8-18(9-7-16)30-14-17(21(28-30)22(24)25)12-20(31)19-13-27-29-11-4-10-26-23(19)29/h4,10-11,13-16,18,22H,3,5-9,12H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?
2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone has a molecular weight of 429.52 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone is sourced from PubChem (CID 166800833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).