1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C22H30FN5O — CID 24819463

IUPAC1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)cn1
InChIInChI=1S/C22H30FN5O/c1-25-16-18(15-24-25)8-9-22(29)28-10-4-5-19(17-28)26-11-13-27(14-12-26)21-7-3-2-6-20(21)23/h2-3,6-7,15-16,19H,4-5,8-14,17H2,1H3
InChIKeyBJRLAOSGMBXHDZ-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.31
Rot. Bonds5

About 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 24819463) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID24819463
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)cn1
InChIInChI=1S/C22H30FN5O/c1-25-16-18(15-24-25)8-9-22(29)28-10-4-5-19(17-28)26-11-13-27(14-12-26)21-7-3-2-6-20(21)23/h2-3,6-7,15-16,19H,4-5,8-14,17H2,1H3
InChIKeyBJRLAOSGMBXHDZ-UHFFFAOYSA-N
XLogP2.31
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cholesterol 24-hydroxylase-IN-1
CID 118450616
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
N,N-diethyl-2-[4-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055778
N,N-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]piperidine-4-carboxamide
CID 118450657
1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 156022397
1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 16189902
N-(2-fluorobenzyl)-3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}propanamide
CID 16190899
N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808
1-(2,3-difluorobenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide
CID 24790064
1-[3-[Methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 24790635
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 24819463) is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)cn1.
What is the InChIKey of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is BJRLAOSGMBXHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-25-16-18(15-24-25)8-9-22(29)28-10-4-5-19(17-28)26-11-13-27(14-12-26)21-7-3-2-6-20(21)23/h2-3,6-7,15-16,19H,4-5,8-14,17H2,1H3.
What are the key properties of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 399.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 24819463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).