3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C18H25N5O3 — CID 134700805

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(C(=O)N2CCCN(C(=O)CCc3n[nH]c(C)c3C)CC2)no1
InChIInChI=1S/C18H25N5O3/c1-12-11-16(21-26-12)18(25)23-8-4-7-22(9-10-23)17(24)6-5-15-13(2)14(3)19-20-15/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyFTHVZAWMXWLBSR-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.63
Rot. Bonds4

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134700805) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID134700805
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(C(=O)N2CCCN(C(=O)CCc3n[nH]c(C)c3C)CC2)no1
InChIInChI=1S/C18H25N5O3/c1-12-11-16(21-26-12)18(25)23-8-4-7-22(9-10-23)17(24)6-5-15-13(2)14(3)19-20-15/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyFTHVZAWMXWLBSR-UHFFFAOYSA-N
XLogP1.63
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
(5-methyl-1,2-oxazol-3-yl)-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645762
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110714939
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110328449
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 97131081
(4-butylpiperazin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone;ethane
CID 143166573
2,2-dimethyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110328421

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 134700805) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is Cc1cc(C(=O)N2CCCN(C(=O)CCc3n[nH]c(C)c3C)CC2)no1.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FTHVZAWMXWLBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12-11-16(21-26-12)18(25)23-8-4-7-22(9-10-23)17(24)6-5-15-13(2)14(3)19-20-15/h11H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 359.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134700805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).