3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

C22H31N5O — CID 75524878

IUPAC3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C22H31N5O/c28-22(9-8-20-18-23-27(19-20)21-6-2-1-3-7-21)26-16-14-25(15-17-26)13-12-24-10-4-5-11-24/h1-3,6-7,18-19H,4-5,8-17H2
InChIKeyJBXZCZPIPCZDDD-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.04
Rot. Bonds7

About 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (PubChem CID 75524878) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
PubChem CID75524878
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C22H31N5O/c28-22(9-8-20-18-23-27(19-20)21-6-2-1-3-7-21)26-16-14-25(15-17-26)13-12-24-10-4-5-11-24/h1-3,6-7,18-19H,4-5,8-17H2
InChIKeyJBXZCZPIPCZDDD-UHFFFAOYSA-N
XLogP2.04
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 134020721
1-(4-anilinopiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 87011006
N-ethyl-2-[4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazin-1-yl]acetamide
CID 55567246
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 31517544
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 39570966
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 46602126
1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 71875363
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119635459
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537547
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (CID 75524878) is 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is JBXZCZPIPCZDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c28-22(9-8-20-18-23-27(19-20)21-6-2-1-3-7-21)26-16-14-25(15-17-26)13-12-24-10-4-5-11-24/h1-3,6-7,18-19H,4-5,8-17H2.
What are the key properties of 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 381.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 75524878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).