1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

C17H23N5OS — CID 97437185

IUPAC1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(CCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n1
InChIInChI=1S/C17H23N5OS/c1-13-12-24-16(20-13)8-9-18-17(23)21-15-7-10-19-22(15)11-14-5-3-2-4-6-14/h2-3,7,10,12,14H,4-6,8-9,11H2,1H3,(H2,18,21,23)/t14-/m1/s1
InChIKeyZSFMZQZTFNNBKP-CQSZACIVSA-N
MW345.47 g/mol
LogP3.37
Rot. Bonds6

About 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 97437185) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID97437185
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(CCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n1
InChIInChI=1S/C17H23N5OS/c1-13-12-24-16(20-13)8-9-18-17(23)21-15-7-10-19-22(15)11-14-5-3-2-4-6-14/h2-3,7,10,12,14H,4-6,8-9,11H2,1H3,(H2,18,21,23)/t14-/m1/s1
InChIKeyZSFMZQZTFNNBKP-CQSZACIVSA-N
XLogP3.37
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 97437185) is 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1csc(CCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n1.
What is the InChIKey of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is ZSFMZQZTFNNBKP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-12-24-16(20-13)8-9-18-17(23)21-15-7-10-19-22(15)11-14-5-3-2-4-6-14/h2-3,7,10,12,14H,4-6,8-9,11H2,1H3,(H2,18,21,23)/t14-/m1/s1.
What are the key properties of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 97437185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).