1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride

C19H25ClN4O — CID 119635459

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cnn(-c2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H24N4O.ClH/c24-19(22-11-10-16-7-8-17(14-22)21-16)9-6-15-12-20-23(13-15)18-4-2-1-3-5-18;/h1-5,12-13,16-17,21H,6-11,14H2;1H
InChIKeyVCHKTQYUXHEURZ-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.58
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride (PubChem CID 119635459) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
PubChem CID119635459
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cnn(-c2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H24N4O.ClH/c24-19(22-11-10-16-7-8-17(14-22)21-16)9-6-15-12-20-23(13-15)18-4-2-1-3-5-18;/h1-5,12-13,16-17,21H,6-11,14H2;1H
InChIKeyVCHKTQYUXHEURZ-UHFFFAOYSA-N
XLogP2.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 119635103
3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927302
1-(4-anilinopiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 87011006
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
1-(4-cyclopentylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 134020721
3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 75524878
N-pentyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
CID 55717821
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9489157
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
1-[(2R)-4-ethyl-2-methylpiperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 124731950
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 39570966

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride (CID 119635459) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride is Cl.O=C(CCc1cnn(-c2ccccc2)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
The InChIKey is VCHKTQYUXHEURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.ClH/c24-19(22-11-10-16-7-8-17(14-22)21-16)9-6-15-12-20-23(13-15)18-4-2-1-3-5-18;/h1-5,12-13,16-17,21H,6-11,14H2;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119635459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).