2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride

C12H18ClF2N5O — CID 126967551

IUPAC2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride
SMILESCc1c(CNc2ccn(CCO)n2)cnn1CC(F)F.Cl
InChIInChI=1S/C12H17F2N5O.ClH/c1-9-10(7-16-19(9)8-11(13)14)6-15-12-2-3-18(17-12)4-5-20;/h2-3,7,11,20H,4-6,8H2,1H3,(H,15,17);1H
InChIKeyNVJWDWGAFWIOFV-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.68
Rot. Bonds7

About 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride

2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride (PubChem CID 126967551) has the molecular formula C12H18ClF2N5O and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride
PubChem CID126967551
Molecular FormulaC12H18ClF2N5O
Molecular Weight321.76 g/mol
Exact Mass321.12
IUPAC Name2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride
SMILESCc1c(CNc2ccn(CCO)n2)cnn1CC(F)F.Cl
InChIInChI=1S/C12H17F2N5O.ClH/c1-9-10(7-16-19(9)8-11(13)14)6-15-12-2-3-18(17-12)4-5-20;/h2-3,7,11,20H,4-6,8H2,1H3,(H,15,17);1H
InChIKeyNVJWDWGAFWIOFV-UHFFFAOYSA-N
XLogP1.68
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride (CID 126967551) is 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride is Cc1c(CNc2ccn(CCO)n2)cnn1CC(F)F.Cl.
What is the InChIKey of 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride?
The InChIKey is NVJWDWGAFWIOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5O.ClH/c1-9-10(7-16-19(9)8-11(13)14)6-15-12-2-3-18(17-12)4-5-20;/h2-3,7,11,20H,4-6,8H2,1H3,(H,15,17);1H.
What are the key properties of 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride?
2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride has a molecular weight of 321.76 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 126967551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).