1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea

C16H19ClN4O2 — CID 164632930

IUPAC1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea
SMILESCc1cn(-c2ccccc2Cl)nc1NC(=O)N[C@H]1CCCOC1
InChIInChI=1S/C16H19ClN4O2/c1-11-9-21(14-7-3-2-6-13(14)17)20-15(11)19-16(22)18-12-5-4-8-23-10-12/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H2,18,19,20,22)/t12-/m0/s1
InChIKeyMTXNJSRNJHLBAJ-LBPRGKRZSA-N
MW334.81 g/mol
LogP3.13
Rot. Bonds3

About 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea

1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea (PubChem CID 164632930) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea
PubChem CID164632930
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea
SMILESCc1cn(-c2ccccc2Cl)nc1NC(=O)N[C@H]1CCCOC1
InChIInChI=1S/C16H19ClN4O2/c1-11-9-21(14-7-3-2-6-13(14)17)20-15(11)19-16(22)18-12-5-4-8-23-10-12/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H2,18,19,20,22)/t12-/m0/s1
InChIKeyMTXNJSRNJHLBAJ-LBPRGKRZSA-N
XLogP3.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-N'-{1-[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}urea
CID 45244326
N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]morpholine-4-carboxamide
CID 84597601
N-(2-chlorophenyl)-N'-[1-(1-propionylpiperidin-4-yl)-1H-pyrazol-5-yl]urea
CID 56747961
N-[1-(1-beta-alanylpiperidin-4-yl)-1H-pyrazol-5-yl]-N'-(2-chlorophenyl)urea
CID 56742104
N-(2-chlorophenyl)-N'-{1-[1-(N-methylglycyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea hydrochloride
CID 56746264
N-[1-(1-L-alanylpiperidin-4-yl)-1H-pyrazol-5-yl]-N'-(2-chlorophenyl)urea
CID 56750760
N-[1-(1-D-alanylpiperidin-4-yl)-1H-pyrazol-5-yl]-N'-(2-chlorophenyl)urea
CID 56758207
3-(4-Chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 129199402
N'-(2-chloro-4-fluorophenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)urea
CID 72935359
1-(3-Chloro-2-fluorophenyl)-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea
CID 75521200
1-(2-Chloro-5-fluorophenyl)-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea
CID 86803926
N-[1-(2-chlorophenyl)-4-(1-piperidinylcarbonyl)-1H-pyrazol-5-yl]acetamide
CID 849815

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea?
The IUPAC name of 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea (CID 164632930) is 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea is Cc1cn(-c2ccccc2Cl)nc1NC(=O)N[C@H]1CCCOC1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea?
The InChIKey is MTXNJSRNJHLBAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11-9-21(14-7-3-2-6-13(14)17)20-15(11)19-16(22)18-12-5-4-8-23-10-12/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H2,18,19,20,22)/t12-/m0/s1.
What are the key properties of 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea?
1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea has a molecular weight of 334.81 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea is sourced from PubChem (CID 164632930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).