1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea

C21H22FN5O3 — CID 26328855

IUPAC1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCc1occc1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H22FN5O3/c1-14-18(8-12-30-14)20(28)26-10-6-17(7-11-26)27-19(5-9-23-27)25-21(29)24-16-4-2-3-15(22)13-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3,(H2,24,25,29)
InChIKeyGTUPOVYMPPTRID-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea

1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 26328855) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID26328855
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCc1occc1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H22FN5O3/c1-14-18(8-12-30-14)20(28)26-10-6-17(7-11-26)27-19(5-9-23-27)25-21(29)24-16-4-2-3-15(22)13-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3,(H2,24,25,29)
InChIKeyGTUPOVYMPPTRID-UHFFFAOYSA-N
XLogP4.04
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea (CID 26328855) is 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea is Cc1occc1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is GTUPOVYMPPTRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-14-18(8-12-30-14)20(28)26-10-6-17(7-11-26)27-19(5-9-23-27)25-21(29)24-16-4-2-3-15(22)13-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3,(H2,24,25,29).
What are the key properties of 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 411.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 26328855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).