3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide

C19H25N3O2 — CID 126789325

IUPAC3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide
SMILESCCCn1nc(C)c(C(=O)NC2CCCOc3ccccc32)c1C
InChIInChI=1S/C19H25N3O2/c1-4-11-22-14(3)18(13(2)21-22)19(23)20-16-9-7-12-24-17-10-6-5-8-15(16)17/h5-6,8,10,16H,4,7,9,11-12H2,1-3H3,(H,20,23)
InChIKeyKESTXYJRNWYCAF-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.55
Rot. Bonds4

About 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide

3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide (PubChem CID 126789325) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide
PubChem CID126789325
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide
SMILESCCCn1nc(C)c(C(=O)NC2CCCOc3ccccc32)c1C
InChIInChI=1S/C19H25N3O2/c1-4-11-22-14(3)18(13(2)21-22)19(23)20-16-9-7-12-24-17-10-6-5-8-15(16)17/h5-6,8,10,16H,4,7,9,11-12H2,1-3H3,(H,20,23)
InChIKeyKESTXYJRNWYCAF-UHFFFAOYSA-N
XLogP3.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(3,4-dihydro-2H-chromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 47007794
3,5-dimethyl-N-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)-1-propylpyrazole-4-carboxamide
CID 119042452
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
N-(6,7-dichloro-2,3-dihydro-1-benzofuran-3-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 119042405
1-[(4-ethylphenyl)methyl]-5-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]triazole-4-carboxamide
CID 124846537
1-benzyl-3,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 4879142
1-benzyl-3,5-dimethyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazole-4-carboxamide
CID 2505985
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 95850125
1,3,5-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 45148404
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 42978287
(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 125421792
1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 41198027

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide (CID 126789325) is 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide is CCCn1nc(C)c(C(=O)NC2CCCOc3ccccc32)c1C.
What is the InChIKey of 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide?
The InChIKey is KESTXYJRNWYCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-4-11-22-14(3)18(13(2)21-22)19(23)20-16-9-7-12-24-17-10-6-5-8-15(16)17/h5-6,8,10,16H,4,7,9,11-12H2,1-3H3,(H,20,23).
What are the key properties of 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide?
3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 126789325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).