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

C17H23N5OS — CID 72867260

IUPAC1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(CCNC(=O)Nc2ccnn2CC2CC=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)
InChIKeyZSFMZQZTFNNBKP-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.37
Rot. Bonds6

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

1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 72867260) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID72867260
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(CCNC(=O)Nc2ccnn2CC2CC=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)
InChIKeyZSFMZQZTFNNBKP-UHFFFAOYSA-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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Related Compounds

1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125176833
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 97279563
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
CID 97434923
3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-cyclopropyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 125156602
3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 126433094
1-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115579398
1-cyclohexyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 39072001
1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 125179560
1-ethyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 47228479
N-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]acetamide
CID 31125709
3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea
CID 118780229
1-[2-(cyclopropylmethyl)pyrazol-3-yl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 125164754

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 72867260) is 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1csc(CCNC(=O)Nc2ccnn2CC2CC=CCC2)n1.
What is the InChIKey of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is ZSFMZQZTFNNBKP-UHFFFAOYSA-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).
What are the key properties of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-[2-(cyclohex-3-en-1-ylmethyl)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-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 72867260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).