1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea

C12H14N6OS — CID 164632870

IUPAC1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESC[C@@H](CNC(=O)Nc1nn(C)cc1C#N)c1nccs1
InChIInChI=1S/C12H14N6OS/c1-8(11-14-3-4-20-11)6-15-12(19)16-10-9(5-13)7-18(2)17-10/h3-4,7-8H,6H2,1-2H3,(H2,15,16,17,19)/t8-/m0/s1
InChIKeySUVXJVDGTPLNER-QMMMGPOBSA-N
MW290.35 g/mol
LogP1.67
Rot. Bonds4

About 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea

1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 164632870) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID164632870
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESC[C@@H](CNC(=O)Nc1nn(C)cc1C#N)c1nccs1
InChIInChI=1S/C12H14N6OS/c1-8(11-14-3-4-20-11)6-15-12(19)16-10-9(5-13)7-18(2)17-10/h3-4,7-8H,6H2,1-2H3,(H2,15,16,17,19)/t8-/m0/s1
InChIKeySUVXJVDGTPLNER-QMMMGPOBSA-N
XLogP1.67
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea (CID 164632870) is 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea is C[C@@H](CNC(=O)Nc1nn(C)cc1C#N)c1nccs1.
What is the InChIKey of 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is SUVXJVDGTPLNER-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-8(11-14-3-4-20-11)6-15-12(19)16-10-9(5-13)7-18(2)17-10/h3-4,7-8H,6H2,1-2H3,(H2,15,16,17,19)/t8-/m0/s1.
What are the key properties of 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 290.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1-methylpyrazol-3-yl)-3-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 164632870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).