(5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one

C20H28N4O — CID 94092445

IUPAC(5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
SMILESCc1ccc(-c2[nH]ncc2CN(C[C@H]2CCC(=O)N2)C(C)C)cc1C
InChIInChI=1S/C20H28N4O/c1-13(2)24(12-18-7-8-19(25)22-18)11-17-10-21-23-20(17)16-6-5-14(3)15(4)9-16/h5-6,9-10,13,18H,7-8,11-12H2,1-4H3,(H,21,23)(H,22,25)/t18-/m1/s1
InChIKeyPIZUUTFIJZJKPK-GOSISDBHSA-N
MW340.47 g/mol
LogP3.18
Rot. Bonds6

About (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one (PubChem CID 94092445) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
PubChem CID94092445
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
SMILESCc1ccc(-c2[nH]ncc2CN(C[C@H]2CCC(=O)N2)C(C)C)cc1C
InChIInChI=1S/C20H28N4O/c1-13(2)24(12-18-7-8-19(25)22-18)11-17-10-21-23-20(17)16-6-5-14(3)15(4)9-16/h5-6,9-10,13,18H,7-8,11-12H2,1-4H3,(H,21,23)(H,22,25)/t18-/m1/s1
InChIKeyPIZUUTFIJZJKPK-GOSISDBHSA-N
XLogP3.18
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one (CID 94092445) is (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one is Cc1ccc(-c2[nH]ncc2CN(C[C@H]2CCC(=O)N2)C(C)C)cc1C.
What is the InChIKey of (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The InChIKey is PIZUUTFIJZJKPK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N4O/c1-13(2)24(12-18-7-8-19(25)22-18)11-17-10-21-23-20(17)16-6-5-14(3)15(4)9-16/h5-6,9-10,13,18H,7-8,11-12H2,1-4H3,(H,21,23)(H,22,25)/t18-/m1/s1.
What are the key properties of (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 94092445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).