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

C18H29N5O — CID 126433094

IUPAC3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)Nc2ccnn2C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H29N5O/c1-21-12-9-16(10-13-21)22(2)18(24)20-17-8-11-19-23(17)14-15-6-4-3-5-7-15/h3-4,8,11,15-16H,5-7,9-10,12-14H2,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeyXZBCRRHPXAVTJD-OAHLLOKOSA-N
MW331.46 g/mol
LogP2.80
Rot. Bonds4

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

3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 126433094) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID126433094
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)Nc2ccnn2C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H29N5O/c1-21-12-9-16(10-13-21)22(2)18(24)20-17-8-11-19-23(17)14-15-6-4-3-5-7-15/h3-4,8,11,15-16H,5-7,9-10,12-14H2,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeyXZBCRRHPXAVTJD-OAHLLOKOSA-N
XLogP2.80
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 126433094) is 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(C)C(=O)Nc2ccnn2C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is XZBCRRHPXAVTJD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N5O/c1-21-12-9-16(10-13-21)22(2)18(24)20-17-8-11-19-23(17)14-15-6-4-3-5-7-15/h3-4,8,11,15-16H,5-7,9-10,12-14H2,1-2H3,(H,20,24)/t15-/m1/s1.
What are the key properties of 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 331.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 126433094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).