1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

C21H22N4O2 — CID 99703347

IUPAC1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCc1c(NC(=O)N[C@H]2CCCOc3ccccc32)cnn1-c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-15-19(14-22-25(15)16-8-3-2-4-9-16)24-21(26)23-18-11-7-13-27-20-12-6-5-10-17(18)20/h2-6,8-10,12,14,18H,7,11,13H2,1H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyYAXJBUZPJZCFSF-SFHVURJKSA-N
MW362.43 g/mol
LogP4.22
Rot. Bonds3

About 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (PubChem CID 99703347) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.

Molecular Properties

Compound Name1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
PubChem CID99703347
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCc1c(NC(=O)N[C@H]2CCCOc3ccccc32)cnn1-c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-15-19(14-22-25(15)16-8-3-2-4-9-16)24-21(26)23-18-11-7-13-27-20-12-6-5-10-17(18)20/h2-6,8-10,12,14,18H,7,11,13H2,1H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyYAXJBUZPJZCFSF-SFHVURJKSA-N
XLogP4.22
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea with MolForge

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Related Compounds

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 39967848
N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
CID 52532633
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2,6-dimethylphenyl)urea
CID 110866349
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
N-[4-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)phenyl]acetamide
CID 110866526
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913063
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
2-amino-2-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide;hydrochloride
CID 119310398
3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 119761013
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The IUPAC name of 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (CID 99703347) is 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.
What is the SMILES notation for 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The canonical SMILES for 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is Cc1c(NC(=O)N[C@H]2CCCOc3ccccc32)cnn1-c1ccccc1.
What is the InChIKey of 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The InChIKey is YAXJBUZPJZCFSF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-19(14-22-25(15)16-8-3-2-4-9-16)24-21(26)23-18-11-7-13-27-20-12-6-5-10-17(18)20/h2-6,8-10,12,14,18H,7,11,13H2,1H3,(H2,23,24,26)/t18-/m0/s1.
What are the key properties of 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea has a molecular weight of 362.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is sourced from PubChem (CID 99703347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).