[3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C21H28N4O — CID 24793015

IUPAC[3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1
InChIInChI=1S/C21H28N4O/c1-14(2)15-8-10-16(11-9-15)22-17-5-4-12-25(13-17)21(26)20-18-6-3-7-19(18)23-24-20/h8-11,14,17,22H,3-7,12-13H2,1-2H3,(H,23,24)
InChIKeyINUCQECVSWENKN-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.74
Rot. Bonds4

About [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 24793015) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID24793015
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1
InChIInChI=1S/C21H28N4O/c1-14(2)15-8-10-16(11-9-15)22-17-5-4-12-25(13-17)21(26)20-18-6-3-7-19(18)23-24-20/h8-11,14,17,22H,3-7,12-13H2,1-2H3,(H,23,24)
InChIKeyINUCQECVSWENKN-UHFFFAOYSA-N
XLogP3.74
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 24793015) is [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is CC(C)c1ccc(NC2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1.
What is the InChIKey of [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is INUCQECVSWENKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-14(2)15-8-10-16(11-9-15)22-17-5-4-12-25(13-17)21(26)20-18-6-3-7-19(18)23-24-20/h8-11,14,17,22H,3-7,12-13H2,1-2H3,(H,23,24).
What are the key properties of [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylanilino)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 24793015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).