(2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide

C18H24N4O3 — CID 126446890

IUPAC(2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide
SMILESCOc1cccc(-n2cc(CNC(=O)N3CCCO[C@H](C)C3)cn2)c1
InChIInChI=1S/C18H24N4O3/c1-14-12-21(7-4-8-25-14)18(23)19-10-15-11-20-22(13-15)16-5-3-6-17(9-16)24-2/h3,5-6,9,11,13-14H,4,7-8,10,12H2,1-2H3,(H,19,23)/t14-/m1/s1
InChIKeyPPFRRFZDCWQHON-CQSZACIVSA-N
MW344.42 g/mol
LogP2.20
Rot. Bonds4

About (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide

(2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 126446890) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide
PubChem CID126446890
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide
SMILESCOc1cccc(-n2cc(CNC(=O)N3CCCO[C@H](C)C3)cn2)c1
InChIInChI=1S/C18H24N4O3/c1-14-12-21(7-4-8-25-14)18(23)19-10-15-11-20-22(13-15)16-5-3-6-17(9-16)24-2/h3,5-6,9,11,13-14H,4,7-8,10,12H2,1-2H3,(H,19,23)/t14-/m1/s1
InChIKeyPPFRRFZDCWQHON-CQSZACIVSA-N
XLogP2.20
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-4-carboxamide
CID 95280201
4-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 146122949
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154911334
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-pyrrol-1-ylpropanamide
CID 131945038
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
(5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 126426435
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 86969971
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
(2R)-2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 124757474
2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]acetamide
CID 131935325
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-4-(1H-pyrazol-5-yl)benzamide
CID 72922589

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide (CID 126446890) is (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide is COc1cccc(-n2cc(CNC(=O)N3CCCO[C@H](C)C3)cn2)c1.
What is the InChIKey of (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is PPFRRFZDCWQHON-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-14-12-21(7-4-8-25-14)18(23)19-10-15-11-20-22(13-15)16-5-3-6-17(9-16)24-2/h3,5-6,9,11,13-14H,4,7-8,10,12H2,1-2H3,(H,19,23)/t14-/m1/s1.
What are the key properties of (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
(2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 126446890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).