[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C19H22F3N5O3 — CID 154887424

IUPAC[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1N1CCN(C(=O)c2n[nH]c3c2CCC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O.C2HF3O2/c1-12-11-18-6-5-15(12)21-7-9-22(10-8-21)17(23)16-13-3-2-4-14(13)19-20-16;3-2(4,5)1(6)7/h5-6,11H,2-4,7-10H2,1H3,(H,19,20);(H,6,7)
InChIKeySBULGOWAWLLGRZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.20
Rot. Bonds2

About [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887424) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154887424
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1N1CCN(C(=O)c2n[nH]c3c2CCC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O.C2HF3O2/c1-12-11-18-6-5-15(12)21-7-9-22(10-8-21)17(23)16-13-3-2-4-14(13)19-20-16;3-2(4,5)1(6)7/h5-6,11H,2-4,7-10H2,1H3,(H,19,20);(H,6,7)
InChIKeySBULGOWAWLLGRZ-UHFFFAOYSA-N
XLogP2.20
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 70758507
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 110388861
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 50978554
1-[4-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 46921350
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853
1-methyl-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-2-carboxylic acid
CID 56721335
(6-hydroxy-4-pyrazin-2-yl-1,4-diazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 74230585
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 91767375
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 91818651

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 154887424) is [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cnccc1N1CCN(C(=O)c2n[nH]c3c2CCC3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SBULGOWAWLLGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.C2HF3O2/c1-12-11-18-6-5-15(12)21-7-9-22(10-8-21)17(23)16-13-3-2-4-14(13)19-20-16;3-2(4,5)1(6)7/h5-6,11H,2-4,7-10H2,1H3,(H,19,20);(H,6,7).
What are the key properties of [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 425.41 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).