1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole

C17H17FN4S — CID 60591961

IUPAC1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESCn1ccnc1SCc1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C17H17FN4S/c1-21-10-9-19-17(21)23-11-15-14-3-2-4-16(14)22(20-15)13-7-5-12(18)6-8-13/h5-10H,2-4,11H2,1H3
InChIKeyZCFYLSMMHPMQIE-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.53
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole

1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole (PubChem CID 60591961) has the molecular formula C17H17FN4S and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
PubChem CID60591961
Molecular FormulaC17H17FN4S
Molecular Weight328.42 g/mol
Exact Mass328.12
IUPAC Name1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESCn1ccnc1SCc1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C17H17FN4S/c1-21-10-9-19-17(21)23-11-15-14-3-2-4-16(14)22(20-15)13-7-5-12(18)6-8-13/h5-10H,2-4,11H2,1H3
InChIKeyZCFYLSMMHPMQIE-UHFFFAOYSA-N
XLogP3.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole (CID 60591961) is 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole is Cn1ccnc1SCc1nn(-c2ccc(F)cc2)c2c1CCC2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The InChIKey is ZCFYLSMMHPMQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S/c1-21-10-9-19-17(21)23-11-15-14-3-2-4-16(14)22(20-15)13-7-5-12(18)6-8-13/h5-10H,2-4,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole?
1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole has a molecular weight of 328.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole is sourced from PubChem (CID 60591961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).