(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol

C17H19FN4O — CID 123670374

IUPAC(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol
SMILESOC(NN1CC2C=CCC2C1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H19FN4O/c18-14-6-4-11(5-7-14)15-8-16(20-19-15)17(23)21-22-9-12-2-1-3-13(12)10-22/h1-2,4-8,12-13,17,21,23H,3,9-10H2,(H,19,20)
InChIKeyKVEVCAHJXAQZTK-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.22
Rot. Bonds4

About (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol

(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol (PubChem CID 123670374) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol
PubChem CID123670374
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol
SMILESOC(NN1CC2C=CCC2C1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H19FN4O/c18-14-6-4-11(5-7-14)15-8-16(20-19-15)17(23)21-22-9-12-2-1-3-13(12)10-22/h1-2,4-8,12-13,17,21,23H,3,9-10H2,(H,19,20)
InChIKeyKVEVCAHJXAQZTK-UHFFFAOYSA-N
XLogP2.22
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]ethanol
CID 53513996
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CID 11389680
3,6-Dihydro-4-(3-ethyl-5-pyrazolyl)-alpha-(p-fluorophenyl)-1(2H)-pyridinebutanol
CID 21505647
(3-(4-fluorophenyl)-1H-pyrazol-5-yl)methanol
CID 49756939
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanediol
CID 56992501
[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methanol
CID 65717007
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanol
CID 65719181
1-[4-(3,4-dihydropyridin-4-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-phenylpropan-1-ol
CID 71022065
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-(morpholin-4-ylamino)methanol
CID 91227404
[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313125
[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 138552892
[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]anilino]-(3-propan-2-yl-1H-pyrazol-5-yl)methanol
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Frequently Asked Questions

What is the IUPAC name of (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol (CID 123670374) is (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol is OC(NN1CC2C=CCC2C1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is KVEVCAHJXAQZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-14-6-4-11(5-7-14)15-8-16(20-19-15)17(23)21-22-9-12-2-1-3-13(12)10-22/h1-2,4-8,12-13,17,21,23H,3,9-10H2,(H,19,20).
What are the key properties of (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol?
(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 314.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 123670374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).