1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea

C20H20ClN5O2 — CID 126770837

IUPAC1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea
SMILESCc1cc(NC(=O)NC2CCCOc3cc(Cl)ccc32)n(-c2ccccn2)n1
InChIInChI=1S/C20H20ClN5O2/c1-13-11-19(26(25-13)18-6-2-3-9-22-18)24-20(27)23-16-5-4-10-28-17-12-14(21)7-8-15(16)17/h2-3,6-9,11-12,16H,4-5,10H2,1H3,(H2,23,24,27)
InChIKeyZOVSHPJBOLWVMB-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.26
Rot. Bonds3

About 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea

1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea (PubChem CID 126770837) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea
PubChem CID126770837
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea
SMILESCc1cc(NC(=O)NC2CCCOc3cc(Cl)ccc32)n(-c2ccccn2)n1
InChIInChI=1S/C20H20ClN5O2/c1-13-11-19(26(25-13)18-6-2-3-9-22-18)24-20(27)23-16-5-4-10-28-17-12-14(21)7-8-15(16)17/h2-3,6-9,11-12,16H,4-5,10H2,1H3,(H2,23,24,27)
InChIKeyZOVSHPJBOLWVMB-UHFFFAOYSA-N
XLogP4.26
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)cyclopropanecarboxamide
CID 3966984
2-[cyclopropylmethyl-[3-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074801
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
CID 120874099
5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
CID 129401785
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
1-cyclopropyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 138996070
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133435746
(2R)-2-methoxy-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)-2-phenylacetamide
CID 124616132
[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133435732

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea?
The IUPAC name of 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea (CID 126770837) is 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea is Cc1cc(NC(=O)NC2CCCOc3cc(Cl)ccc32)n(-c2ccccn2)n1.
What is the InChIKey of 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea?
The InChIKey is ZOVSHPJBOLWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-13-11-19(26(25-13)18-6-2-3-9-22-18)24-20(27)23-16-5-4-10-28-17-12-14(21)7-8-15(16)17/h2-3,6-9,11-12,16H,4-5,10H2,1H3,(H2,23,24,27).
What are the key properties of 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea?
1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea has a molecular weight of 397.87 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)urea is sourced from PubChem (CID 126770837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).