3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C18H25N5O2 — CID 71878621

IUPAC3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)n1cc(CN2CCCN(C(=O)c3ccc[nH]c3=O)CC2)cn1
InChIInChI=1S/C18H25N5O2/c1-14(2)23-13-15(11-20-23)12-21-7-4-8-22(10-9-21)18(25)16-5-3-6-19-17(16)24/h3,5-6,11,13-14H,4,7-10,12H2,1-2H3,(H,19,24)
InChIKeyPMPQDTFULUROHP-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.50
Rot. Bonds4

About 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 71878621) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID71878621
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)n1cc(CN2CCCN(C(=O)c3ccc[nH]c3=O)CC2)cn1
InChIInChI=1S/C18H25N5O2/c1-14(2)23-13-15(11-20-23)12-21-7-4-8-22(10-9-21)18(25)16-5-3-6-19-17(16)24/h3,5-6,11,13-14H,4,7-10,12H2,1-2H3,(H,19,24)
InChIKeyPMPQDTFULUROHP-UHFFFAOYSA-N
XLogP1.50
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 71878621) is 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is CC(C)n1cc(CN2CCCN(C(=O)c3ccc[nH]c3=O)CC2)cn1.
What is the InChIKey of 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is PMPQDTFULUROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14(2)23-13-15(11-20-23)12-21-7-4-8-22(10-9-21)18(25)16-5-3-6-19-17(16)24/h3,5-6,11,13-14H,4,7-10,12H2,1-2H3,(H,19,24).
What are the key properties of 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 343.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 71878621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).