1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea

C25H26FN5O2 — CID 26315713

IUPAC1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C25H26FN5O2/c26-18-7-4-8-19(15-18)28-25(33)29-23-9-12-27-31(23)20-10-13-30(14-11-20)24(32)22-16-21(22)17-5-2-1-3-6-17/h1-9,12,15,20-22H,10-11,13-14,16H2,(H2,28,29,33)/t21-,22+/m0/s1
InChIKeyIJXJZZSWZMGXDV-FCHUYYIVSA-N
MW447.51 g/mol
LogP4.63
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea

1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 26315713) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID26315713
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C25H26FN5O2/c26-18-7-4-8-19(15-18)28-25(33)29-23-9-12-27-31(23)20-10-13-30(14-11-20)24(32)22-16-21(22)17-5-2-1-3-6-17/h1-9,12,15,20-22H,10-11,13-14,16H2,(H2,28,29,33)/t21-,22+/m0/s1
InChIKeyIJXJZZSWZMGXDV-FCHUYYIVSA-N
XLogP4.63
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea (CID 26315713) is 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea is O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is IJXJZZSWZMGXDV-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-18-7-4-8-19(15-18)28-25(33)29-23-9-12-27-31(23)20-10-13-30(14-11-20)24(32)22-16-21(22)17-5-2-1-3-6-17/h1-9,12,15,20-22H,10-11,13-14,16H2,(H2,28,29,33)/t21-,22+/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea?
1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 447.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-[1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 26315713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).