N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide

C18H22ClN3O2 — CID 119043274

IUPACN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NC2CCCOc3cc(Cl)ccc32)nn1C
InChIInChI=1S/C18H22ClN3O2/c1-11(2)16-10-15(21-22(16)3)18(23)20-14-5-4-8-24-17-9-12(19)6-7-13(14)17/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,20,23)
InChIKeyRGELYAQMFCPINJ-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.84
Rot. Bonds3

About N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 119043274) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID119043274
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NC2CCCOc3cc(Cl)ccc32)nn1C
InChIInChI=1S/C18H22ClN3O2/c1-11(2)16-10-15(21-22(16)3)18(23)20-14-5-4-8-24-17-9-12(19)6-7-13(14)17/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,20,23)
InChIKeyRGELYAQMFCPINJ-UHFFFAOYSA-N
XLogP3.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 124621017
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
CID 129401785
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
CID 120874099
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid
CID 120552679
1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
CID 124616390
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166199345
6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide
CID 133435707
7-chloro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79982699
1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea
CID 126770837

Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide (CID 119043274) is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NC2CCCOc3cc(Cl)ccc32)nn1C.
What is the InChIKey of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is RGELYAQMFCPINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-11(2)16-10-15(21-22(16)3)18(23)20-14-5-4-8-24-17-9-12(19)6-7-13(14)17/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,20,23).
What are the key properties of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 119043274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).