1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one

C16H25N3O2 — CID 146071198

IUPAC1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one
SMILESCn1nc(CCC(=O)N2CCCCCC2)c2c1CCOC2
InChIInChI=1S/C16H25N3O2/c1-18-15-8-11-21-12-13(15)14(17-18)6-7-16(20)19-9-4-2-3-5-10-19/h2-12H2,1H3
InChIKeyBPTHIXMDXOGXLP-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.83
Rot. Bonds3

About 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one

1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one (PubChem CID 146071198) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one
PubChem CID146071198
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one
SMILESCn1nc(CCC(=O)N2CCCCCC2)c2c1CCOC2
InChIInChI=1S/C16H25N3O2/c1-18-15-8-11-21-12-13(15)14(17-18)6-7-16(20)19-9-4-2-3-5-10-19/h2-12H2,1H3
InChIKeyBPTHIXMDXOGXLP-UHFFFAOYSA-N
XLogP1.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 146072644
N-cycloheptyl-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propanamide
CID 146072632
3-(1-propyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propanoic acid
CID 172908850
N-[2-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)ethyl]-2-phenylpropanamide
CID 146073424
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propanamide
CID 146072655
3-(1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
CID 154578966
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
1-(4-chlorophenyl)-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 71808503
3-(4-methoxyphenyl)sulfonyl-N-[2-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)ethyl]propanamide
CID 154578527
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butane-1,4-dione
CID 53017967
N-cyclohexyl-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide
CID 53017976
1-[1-methyl-3-(pyrrolidine-1-carbonyl)spiro[4,7-dihydropyrano[4,3-c]pyrazole-6,4'-piperidine]-1'-yl]-3-morpholin-4-ylpropan-1-one
CID 146068242

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one (CID 146071198) is 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one is Cn1nc(CCC(=O)N2CCCCCC2)c2c1CCOC2.
What is the InChIKey of 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one?
The InChIKey is BPTHIXMDXOGXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-18-15-8-11-21-12-13(15)14(17-18)6-7-16(20)19-9-4-2-3-5-10-19/h2-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one?
1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one has a molecular weight of 291.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 146071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).