3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

C15H17N5O3 — CID 110816351

IUPAC3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C15H17N5O3/c21-13-3-2-12(17-18-13)15(23)20-7-1-6-19(8-9-20)14(22)11-4-5-16-10-11/h2-5,10,16H,1,6-9H2,(H,18,21)
InChIKeyWGCAAIOKYKXAPB-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.09
Rot. Bonds2

About 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 110816351) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
PubChem CID110816351
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C15H17N5O3/c21-13-3-2-12(17-18-13)15(23)20-7-1-6-19(8-9-20)14(22)11-4-5-16-10-11/h2-5,10,16H,1,6-9H2,(H,18,21)
InChIKeyWGCAAIOKYKXAPB-UHFFFAOYSA-N
XLogP0.09
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110803019
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 38390180
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808932
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108544538
4-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812163
3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 32823096
(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816823
3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108533431
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816337

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (CID 110816351) is 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is O=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is WGCAAIOKYKXAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c21-13-3-2-12(17-18-13)15(23)20-7-1-6-19(8-9-20)14(22)11-4-5-16-10-11/h2-5,10,16H,1,6-9H2,(H,18,21).
What are the key properties of 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 315.33 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 110816351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).