1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea

C21H27N5O4 — CID 45209916

IUPAC1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C21H27N5O4/c1-29-18-5-3-2-4-17(18)23-21(28)24-19-6-10-22-26(19)16-7-11-25(12-8-16)20(27)15-9-13-30-14-15/h2-6,10,15-16H,7-9,11-14H2,1H3,(H2,23,24,28)
InChIKeyAHKUGDJPSWFRPW-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.74
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea

1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 45209916) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID45209916
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C21H27N5O4/c1-29-18-5-3-2-4-17(18)23-21(28)24-19-6-10-22-26(19)16-7-11-25(12-8-16)20(27)15-9-13-30-14-15/h2-6,10,15-16H,7-9,11-14H2,1H3,(H2,23,24,28)
InChIKeyAHKUGDJPSWFRPW-UHFFFAOYSA-N
XLogP2.74
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea (CID 45209916) is 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea is COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is AHKUGDJPSWFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-29-18-5-3-2-4-17(18)23-21(28)24-19-6-10-22-26(19)16-7-11-25(12-8-16)20(27)15-9-13-30-14-15/h2-6,10,15-16H,7-9,11-14H2,1H3,(H2,23,24,28).
What are the key properties of 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 413.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 45209916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).