7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid

C15H19ClN6O4 — CID 155972269

IUPAC7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid
SMILESCC(C(=O)N1CCc2nc(C(N)=O)cn2CC1)n1cc(Cl)cn1.O=CO
InChIInChI=1S/C14H17ClN6O2.CH2O2/c1-9(21-7-10(15)6-17-21)14(23)19-3-2-12-18-11(13(16)22)8-20(12)5-4-19;2-1-3/h6-9H,2-5H2,1H3,(H2,16,22);1H,(H,2,3)
InChIKeyCZJNZTWZCDIFBP-UHFFFAOYSA-N
MW382.81 g/mol
LogP0.18
Rot. Bonds3

About 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid

7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid (PubChem CID 155972269) has the molecular formula C15H19ClN6O4 and a molecular weight of 382.81 g/mol. Its IUPAC name is 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid.

Molecular Properties

Compound Name7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid
PubChem CID155972269
Molecular FormulaC15H19ClN6O4
Molecular Weight382.81 g/mol
Exact Mass382.12
IUPAC Name7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid
SMILESCC(C(=O)N1CCc2nc(C(N)=O)cn2CC1)n1cc(Cl)cn1.O=CO
InChIInChI=1S/C14H17ClN6O2.CH2O2/c1-9(21-7-10(15)6-17-21)14(23)19-3-2-12-18-11(13(16)22)8-20(12)5-4-19;2-1-3/h6-9H,2-5H2,1H3,(H2,16,22);1H,(H,2,3)
InChIKeyCZJNZTWZCDIFBP-UHFFFAOYSA-N
XLogP0.18
TPSA136.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid?
The IUPAC name of 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid (CID 155972269) is 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid.
What is the SMILES notation for 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid?
The canonical SMILES for 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid is CC(C(=O)N1CCc2nc(C(N)=O)cn2CC1)n1cc(Cl)cn1.O=CO.
What is the InChIKey of 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid?
The InChIKey is CZJNZTWZCDIFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2.CH2O2/c1-9(21-7-10(15)6-17-21)14(23)19-3-2-12-18-11(13(16)22)8-20(12)5-4-19;2-1-3/h6-9H,2-5H2,1H3,(H2,16,22);1H,(H,2,3).
What are the key properties of 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid?
7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid has a molecular weight of 382.81 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid is sourced from PubChem (CID 155972269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).