[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C22H30FN5O — CID 24816601

IUPAC[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cn1
InChIInChI=1S/C22H30FN5O/c1-17(2)28-15-18(14-24-28)22(29)27-9-3-4-21(16-27)26-12-10-25(11-13-26)20-7-5-19(23)6-8-20/h5-8,14-15,17,21H,3-4,9-13,16H2,1-2H3
InChIKeyUTMFQQSJYUPDMV-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.03
Rot. Bonds4

About [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 24816601) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID24816601
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cn1
InChIInChI=1S/C22H30FN5O/c1-17(2)28-15-18(14-24-28)22(29)27-9-3-4-21(16-27)26-12-10-25(11-13-26)20-7-5-19(23)6-8-20/h5-8,14-15,17,21H,3-4,9-13,16H2,1-2H3
InChIKeyUTMFQQSJYUPDMV-UHFFFAOYSA-N
XLogP3.03
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-Fluorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6467697
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 831887
N-[4-(diethylamino)phenyl]-1-ethyl-1H-pyrazole-4-carboxamide
CID 3367465
Tert-butyl 4-[1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 16023765
N-(3,4-difluorophenyl)-1-(1H-pyrazol-1-ylacetyl)-3-piperidinamine
CID 24790849
1-(2-fluorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24791424
1-(4-fluorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24791750
[3-[4-(3-Chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 24793257
1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24793812
N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine
CID 24817215
1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24817364

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 24816601) is [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cn1.
What is the InChIKey of [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is UTMFQQSJYUPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-17(2)28-15-18(14-24-28)22(29)27-9-3-4-21(16-27)26-12-10-25(11-13-26)20-7-5-19(23)6-8-20/h5-8,14-15,17,21H,3-4,9-13,16H2,1-2H3.
What are the key properties of [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 399.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 24816601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).