2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone

C12H19ClN4O — CID 113406034

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(C)c(CNCC(=O)N2CCCC2)c1Cl
InChIInChI=1S/C12H19ClN4O/c1-9-12(13)10(16(2)15-9)7-14-8-11(18)17-5-3-4-6-17/h14H,3-8H2,1-2H3
InChIKeyQSRBTGBTFOFFEV-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.09
Rot. Bonds4

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 113406034) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID113406034
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(C)c(CNCC(=O)N2CCCC2)c1Cl
InChIInChI=1S/C12H19ClN4O/c1-9-12(13)10(16(2)15-9)7-14-8-11(18)17-5-3-4-6-17/h14H,3-8H2,1-2H3
InChIKeyQSRBTGBTFOFFEV-UHFFFAOYSA-N
XLogP1.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone (CID 113406034) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone is Cc1nn(C)c(CNCC(=O)N2CCCC2)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is QSRBTGBTFOFFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-9-12(13)10(16(2)15-9)7-14-8-11(18)17-5-3-4-6-17/h14H,3-8H2,1-2H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 270.76 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 113406034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).