1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

C15H26N4O2 — CID 50948271

IUPAC1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1C
InChIInChI=1S/C15H26N4O2/c1-10-11(2)16-17-14(10)5-6-15(21)19-8-12(18(3)4)7-13(19)9-20/h12-13,20H,5-9H2,1-4H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyOTLVVQVQEFVQIG-OLZOCXBDSA-N
MW294.40 g/mol
LogP0.48
Rot. Bonds5

About 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 50948271) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID50948271
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1C
InChIInChI=1S/C15H26N4O2/c1-10-11(2)16-17-14(10)5-6-15(21)19-8-12(18(3)4)7-13(19)9-20/h12-13,20H,5-9H2,1-4H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyOTLVVQVQEFVQIG-OLZOCXBDSA-N
XLogP0.48
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (CID 50948271) is 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is Cc1[nH]nc(CCC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1C.
What is the InChIKey of 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is OTLVVQVQEFVQIG-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-10-11(2)16-17-14(10)5-6-15(21)19-8-12(18(3)4)7-13(19)9-20/h12-13,20H,5-9H2,1-4H3,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 294.40 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 50948271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).