(3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one

C16H21N5O2 — CID 136587011

IUPAC(3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)c1cc(C)nc2cc(C)nn12
InChIInChI=1S/C16H21N5O2/c1-4-12-15(22)17-6-5-7-20(12)16(23)13-8-10(2)18-14-9-11(3)19-21(13)14/h8-9,12H,4-7H2,1-3H3,(H,17,22)/t12-/m0/s1
InChIKeyUSWIPXVGDVPZRK-LBPRGKRZSA-N
MW315.38 g/mol
LogP1.09
Rot. Bonds2

About (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one

(3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one (PubChem CID 136587011) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one
PubChem CID136587011
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)c1cc(C)nc2cc(C)nn12
InChIInChI=1S/C16H21N5O2/c1-4-12-15(22)17-6-5-7-20(12)16(23)13-8-10(2)18-14-9-11(3)19-21(13)14/h8-9,12H,4-7H2,1-3H3,(H,17,22)/t12-/m0/s1
InChIKeyUSWIPXVGDVPZRK-LBPRGKRZSA-N
XLogP1.09
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one (CID 136587011) is (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1C(=O)c1cc(C)nc2cc(C)nn12.
What is the InChIKey of (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one?
The InChIKey is USWIPXVGDVPZRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-12-15(22)17-6-5-7-20(12)16(23)13-8-10(2)18-14-9-11(3)19-21(13)14/h8-9,12H,4-7H2,1-3H3,(H,17,22)/t12-/m0/s1.
What are the key properties of (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one?
(3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one has a molecular weight of 315.38 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carbonyl)-3-ethyl-1,4-diazepan-2-one is sourced from PubChem (CID 136587011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).