[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone

C22H23ClN4O — CID 120741839

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1-c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O/c1-15-18(12-25-27(15)21-10-6-5-9-20(21)23)22(28)26-13-17(11-24)19(14-26)16-7-3-2-4-8-16/h2-10,12,17,19H,11,13-14,24H2,1H3/t17-,19+/m1/s1
InChIKeyHBWAQZXUXJCOLC-MJGOQNOKSA-N
MW394.91 g/mol
LogP3.65
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone (PubChem CID 120741839) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
PubChem CID120741839
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1-c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O/c1-15-18(12-25-27(15)21-10-6-5-9-20(21)23)22(28)26-13-17(11-24)19(14-26)16-7-3-2-4-8-16/h2-10,12,17,19H,11,13-14,24H2,1H3/t17-,19+/m1/s1
InChIKeyHBWAQZXUXJCOLC-MJGOQNOKSA-N
XLogP3.65
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone (CID 120741839) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone is Cc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1-c1ccccc1Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
The InChIKey is HBWAQZXUXJCOLC-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15-18(12-25-27(15)21-10-6-5-9-20(21)23)22(28)26-13-17(11-24)19(14-26)16-7-3-2-4-8-16/h2-10,12,17,19H,11,13-14,24H2,1H3/t17-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone has a molecular weight of 394.91 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 120741839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).