(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H21BrN4O — CID 124687118

IUPAC(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCCN1C(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C13H21BrN4O/c1-8(2)11-10(14)12(17-16-11)13(19)18-6-4-5-9(18)7-15-3/h8-9,15H,4-7H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyRJDAHYWVXIAAKX-SECBINFHSA-N
MW329.24 g/mol
LogP2.12
Rot. Bonds4

About (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124687118) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124687118
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCCN1C(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C13H21BrN4O/c1-8(2)11-10(14)12(17-16-11)13(19)18-6-4-5-9(18)7-15-3/h8-9,15H,4-7H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyRJDAHYWVXIAAKX-SECBINFHSA-N
XLogP2.12
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124687118) is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@H]1CCCN1C(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RJDAHYWVXIAAKX-SECBINFHSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-8(2)11-10(14)12(17-16-11)13(19)18-6-4-5-9(18)7-15-3/h8-9,15H,4-7H2,1-3H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 329.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124687118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).