[5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone

C20H22F2N4O — CID 70851445

IUPAC[5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone
SMILESO=C(N1CCNCC1)N1N=C(C2C=C(F)C=CC2F)CC1c1ccccc1
InChIInChI=1S/C20H22F2N4O/c21-15-6-7-17(22)16(12-15)18-13-19(14-4-2-1-3-5-14)26(24-18)20(27)25-10-8-23-9-11-25/h1-7,12,16-17,19,23H,8-11,13H2
InChIKeyCGOXHKVKWKTCGF-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.19
Rot. Bonds2

About [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone

[5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone (PubChem CID 70851445) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone
PubChem CID70851445
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name[5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone
SMILESO=C(N1CCNCC1)N1N=C(C2C=C(F)C=CC2F)CC1c1ccccc1
InChIInChI=1S/C20H22F2N4O/c21-15-6-7-17(22)16(12-15)18-13-19(14-4-2-1-3-5-14)26(24-18)20(27)25-10-8-23-9-11-25/h1-7,12,16-17,19,23H,8-11,13H2
InChIKeyCGOXHKVKWKTCGF-UHFFFAOYSA-N
XLogP3.19
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone (CID 70851445) is [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone is O=C(N1CCNCC1)N1N=C(C2C=C(F)C=CC2F)CC1c1ccccc1.
What is the InChIKey of [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone?
The InChIKey is CGOXHKVKWKTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c21-15-6-7-17(22)16(12-15)18-13-19(14-4-2-1-3-5-14)26(24-18)20(27)25-10-8-23-9-11-25/h1-7,12,16-17,19,23H,8-11,13H2.
What are the key properties of [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone?
[5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone has a molecular weight of 372.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,6-difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 70851445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).