3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide

C17H20ClN3O2 — CID 97205261

IUPAC3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
SMILESO=C(CCn1cc(Cl)cn1)NC[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H20ClN3O2/c18-15-11-20-21(12-15)7-5-17(22)19-10-13-6-8-23-16-4-2-1-3-14(16)9-13/h1-4,11-13H,5-10H2,(H,19,22)/t13-/m0/s1
InChIKeyVZGWKGKBSNKORH-ZDUSSCGKSA-N
MW333.82 g/mol
LogP2.68
Rot. Bonds5

About 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide

3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide (PubChem CID 97205261) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
PubChem CID97205261
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
SMILESO=C(CCn1cc(Cl)cn1)NC[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H20ClN3O2/c18-15-11-20-21(12-15)7-5-17(22)19-10-13-6-8-23-16-4-2-1-3-14(16)9-13/h1-4,11-13H,5-10H2,(H,19,22)/t13-/m0/s1
InChIKeyVZGWKGKBSNKORH-ZDUSSCGKSA-N
XLogP2.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide with MolForge

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Related Compounds

N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
CID 97190743
3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
CID 72891820
3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97206326
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 72875290
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide (CID 97205261) is 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide is O=C(CCn1cc(Cl)cn1)NC[C@H]1CCOc2ccccc2C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
The InChIKey is VZGWKGKBSNKORH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-15-11-20-21(12-15)7-5-17(22)19-10-13-6-8-23-16-4-2-1-3-14(16)9-13/h1-4,11-13H,5-10H2,(H,19,22)/t13-/m0/s1.
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide has a molecular weight of 333.82 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide is sourced from PubChem (CID 97205261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).