(5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone

C12H21N5O — CID 114087644

IUPAC(5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
SMILESCC1CN(C)CCCN1C(=O)c1cnn(C)c1N
InChIInChI=1S/C12H21N5O/c1-9-8-15(2)5-4-6-17(9)12(18)10-7-14-16(3)11(10)13/h7,9H,4-6,8,13H2,1-3H3
InChIKeyDSUDETFDRSXHSI-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.17
Rot. Bonds1

About (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone

(5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone (PubChem CID 114087644) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
PubChem CID114087644
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name(5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
SMILESCC1CN(C)CCCN1C(=O)c1cnn(C)c1N
InChIInChI=1S/C12H21N5O/c1-9-8-15(2)5-4-6-17(9)12(18)10-7-14-16(3)11(10)13/h7,9H,4-6,8,13H2,1-3H3
InChIKeyDSUDETFDRSXHSI-UHFFFAOYSA-N
XLogP0.17
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone (CID 114087644) is (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone is CC1CN(C)CCCN1C(=O)c1cnn(C)c1N.
What is the InChIKey of (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
The InChIKey is DSUDETFDRSXHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9-8-15(2)5-4-6-17(9)12(18)10-7-14-16(3)11(10)13/h7,9H,4-6,8,13H2,1-3H3.
What are the key properties of (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone?
(5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone has a molecular weight of 251.33 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-methylpyrazol-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 114087644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).