3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile

C14H15F2N7O — CID 146482055

IUPAC3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ncc(CN3CCNCC3)cn2)nc1OC(F)F
InChIInChI=1S/C14H15F2N7O/c15-13(16)24-12-11(5-17)9-23(21-12)14-19-6-10(7-20-14)8-22-3-1-18-2-4-22/h6-7,9,13,18H,1-4,8H2
InChIKeyPERKQDMARIDXCV-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.54
Rot. Bonds5

About 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile

3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile (PubChem CID 146482055) has the molecular formula C14H15F2N7O and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile
PubChem CID146482055
Molecular FormulaC14H15F2N7O
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ncc(CN3CCNCC3)cn2)nc1OC(F)F
InChIInChI=1S/C14H15F2N7O/c15-13(16)24-12-11(5-17)9-23(21-12)14-19-6-10(7-20-14)8-22-3-1-18-2-4-22/h6-7,9,13,18H,1-4,8H2
InChIKeyPERKQDMARIDXCV-UHFFFAOYSA-N
XLogP0.54
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile (CID 146482055) is 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile is N#Cc1cn(-c2ncc(CN3CCNCC3)cn2)nc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile?
The InChIKey is PERKQDMARIDXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N7O/c15-13(16)24-12-11(5-17)9-23(21-12)14-19-6-10(7-20-14)8-22-3-1-18-2-4-22/h6-7,9,13,18H,1-4,8H2.
What are the key properties of 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile?
3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile has a molecular weight of 335.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 146482055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).