(3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C16H17F3N4 — CID 54674968

IUPAC(3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)c1cccc(N2C[C@H]3CC[C@H](n4cccn4)[C@H]3C2)n1
InChIInChI=1S/C16H17F3N4/c17-16(18,19)14-3-1-4-15(21-14)22-9-11-5-6-13(12(11)10-22)23-8-2-7-20-23/h1-4,7-8,11-13H,5-6,9-10H2/t11-,12+,13+/m1/s1
InChIKeyJNRHJLNYGWNGMI-AGIUHOORSA-N
MW322.33 g/mol
LogP3.38
Rot. Bonds2

About (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 54674968) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID54674968
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name(3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)c1cccc(N2C[C@H]3CC[C@H](n4cccn4)[C@H]3C2)n1
InChIInChI=1S/C16H17F3N4/c17-16(18,19)14-3-1-4-15(21-14)22-9-11-5-6-13(12(11)10-22)23-8-2-7-20-23/h1-4,7-8,11-13H,5-6,9-10H2/t11-,12+,13+/m1/s1
InChIKeyJNRHJLNYGWNGMI-AGIUHOORSA-N
XLogP3.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

3-Methyl-5-(prop-1-en-2-yl)-1-(pyridin-2-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole
CID 3727847
1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
CID 70719281
1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
CID 70782874
3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
CID 164622103
1-(4-Fluorobenzyl)-5-(4-methylpyrimidin-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56701544
1-(4-Fluorobenzyl)-5-pyrimidin-2-yl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56714501
2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,N,5-trimethylpyrimidin-4-amine
CID 56741410
1-(4-Fluorobenzyl)-5-(3-methylpyrazin-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56755247
1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]decane
CID 70707936
1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
CID 70757386
1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
CID 70785035
1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]decane
CID 70788906

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 54674968) is (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is FC(F)(F)c1cccc(N2C[C@H]3CC[C@H](n4cccn4)[C@H]3C2)n1.
What is the InChIKey of (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is JNRHJLNYGWNGMI-AGIUHOORSA-N. The full InChI is InChI=1S/C16H17F3N4/c17-16(18,19)14-3-1-4-15(21-14)22-9-11-5-6-13(12(11)10-22)23-8-2-7-20-23/h1-4,7-8,11-13H,5-6,9-10H2/t11-,12+,13+/m1/s1.
What are the key properties of (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 322.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 54674968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).