2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C17H27N5O2 — CID 78870643

IUPAC2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)n[nH]1
InChIInChI=1S/C17H27N5O2/c1-2-14-12-15(19-18-14)17(24)22-9-5-6-20(10-11-22)13-16(23)21-7-3-4-8-21/h12H,2-11,13H2,1H3,(H,18,19)
InChIKeyBCBVIBFFRAVVCN-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.74
Rot. Bonds4

About 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78870643) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78870643
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)n[nH]1
InChIInChI=1S/C17H27N5O2/c1-2-14-12-15(19-18-14)17(24)22-9-5-6-20(10-11-22)13-16(23)21-7-3-4-8-21/h12H,2-11,13H2,1H3,(H,18,19)
InChIKeyBCBVIBFFRAVVCN-UHFFFAOYSA-N
XLogP0.74
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 87021241
1-[4-(5-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 78861980
2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 136541689
1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 25348298
(3S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119173853
[4-(dimethylamino)piperidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 78873940
(4-ethylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 53017422
(3-aminopiperidin-1-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 119381090
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858873
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119041061
(5-ethyl-1H-pyrazol-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492861
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 138382055

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78870643) is 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is CCc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)n[nH]1.
What is the InChIKey of 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BCBVIBFFRAVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-14-12-15(19-18-14)17(24)22-9-5-6-20(10-11-22)13-16(23)21-7-3-4-8-21/h12H,2-11,13H2,1H3,(H,18,19).
What are the key properties of 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 333.44 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78870643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).