1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea

C18H18ClN7OS — CID 53190108

IUPAC1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cnn(-c2ncncc2N2CCSCC2)c1
InChIInChI=1S/C18H18ClN7OS/c19-13-2-1-3-14(8-13)23-18(27)24-15-9-22-26(11-15)17-16(10-20-12-21-17)25-4-6-28-7-5-25/h1-3,8-12H,4-7H2,(H2,23,24,27)
InChIKeyLWFLIPYEIPDCST-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.51
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea

1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea (PubChem CID 53190108) has the molecular formula C18H18ClN7OS and a molecular weight of 415.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea
PubChem CID53190108
Molecular FormulaC18H18ClN7OS
Molecular Weight415.91 g/mol
Exact Mass415.10
IUPAC Name1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cnn(-c2ncncc2N2CCSCC2)c1
InChIInChI=1S/C18H18ClN7OS/c19-13-2-1-3-14(8-13)23-18(27)24-15-9-22-26(11-15)17-16(10-20-12-21-17)25-4-6-28-7-5-25/h1-3,8-12H,4-7H2,(H2,23,24,27)
InChIKeyLWFLIPYEIPDCST-UHFFFAOYSA-N
XLogP3.51
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 86895938
N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
CID 53168052
1-(3-chlorophenyl)-3-[2-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]urea
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N-(3-chlorophenyl)-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226552
3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 167991124
1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 72718331
1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544025
6-(azetidin-1-yl)-5-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 25176419
4-[(3-chlorophenyl)carbamoylamino]-1-methylpyrazole-5-carboxylic acid
CID 19447892
1-(3-chlorophenyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]urea
CID 19449713
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CID 67287365

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea (CID 53190108) is 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1cnn(-c2ncncc2N2CCSCC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea?
The InChIKey is LWFLIPYEIPDCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7OS/c19-13-2-1-3-14(8-13)23-18(27)24-15-9-22-26(11-15)17-16(10-20-12-21-17)25-4-6-28-7-5-25/h1-3,8-12H,4-7H2,(H2,23,24,27).
What are the key properties of 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea?
1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea has a molecular weight of 415.91 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]urea is sourced from PubChem (CID 53190108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).