1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea

C18H32N4O4 — CID 95784443

IUPAC1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCCC[C@@](C)(CCCNC(=O)Nc1cnn(CCOC)c1)C1OCCO1
InChIInChI=1S/C18H32N4O4/c1-4-6-18(2,16-25-11-12-26-16)7-5-8-19-17(23)21-15-13-20-22(14-15)9-10-24-3/h13-14,16H,4-12H2,1-3H3,(H2,19,21,23)/t18-/m0/s1
InChIKeyZVZCXUTUWFOPEH-SFHVURJKSA-N
MW368.48 g/mol
LogP2.61
Rot. Bonds11

About 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea

1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (PubChem CID 95784443) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
PubChem CID95784443
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Name1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCCC[C@@](C)(CCCNC(=O)Nc1cnn(CCOC)c1)C1OCCO1
InChIInChI=1S/C18H32N4O4/c1-4-6-18(2,16-25-11-12-26-16)7-5-8-19-17(23)21-15-13-20-22(14-15)9-10-24-3/h13-14,16H,4-12H2,1-3H3,(H2,19,21,23)/t18-/m0/s1
InChIKeyZVZCXUTUWFOPEH-SFHVURJKSA-N
XLogP2.61
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (CID 95784443) is 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is CCC[C@@](C)(CCCNC(=O)Nc1cnn(CCOC)c1)C1OCCO1.
What is the InChIKey of 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The InChIKey is ZVZCXUTUWFOPEH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H32N4O4/c1-4-6-18(2,16-25-11-12-26-16)7-5-8-19-17(23)21-15-13-20-22(14-15)9-10-24-3/h13-14,16H,4-12H2,1-3H3,(H2,19,21,23)/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea has a molecular weight of 368.48 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylheptyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 95784443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).