2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile

C16H17ClFN3O — CID 144517088

IUPAC2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(C2=NN3CCCC3C2OCCF)ccc(C#N)c1Cl
InChIInChI=1S/C16H17ClFN3O/c1-10-12(5-4-11(9-19)14(10)17)15-16(22-8-6-18)13-3-2-7-21(13)20-15/h4-5,13,16H,2-3,6-8H2,1H3
InChIKeyUULHAFHPTISZGN-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.06
Rot. Bonds4

About 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile

2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile (PubChem CID 144517088) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
PubChem CID144517088
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(C2=NN3CCCC3C2OCCF)ccc(C#N)c1Cl
InChIInChI=1S/C16H17ClFN3O/c1-10-12(5-4-11(9-19)14(10)17)15-16(22-8-6-18)13-3-2-7-21(13)20-15/h4-5,13,16H,2-3,6-8H2,1H3
InChIKeyUULHAFHPTISZGN-UHFFFAOYSA-N
XLogP3.06
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile (CID 144517088) is 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile is Cc1c(C2=NN3CCCC3C2OCCF)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile?
The InChIKey is UULHAFHPTISZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-10-12(5-4-11(9-19)14(10)17)15-16(22-8-6-18)13-3-2-7-21(13)20-15/h4-5,13,16H,2-3,6-8H2,1H3.
What are the key properties of 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile?
2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile has a molecular weight of 321.78 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 144517088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).