1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

C29H35N7O2 — CID 71165040

About 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71165040) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 71165040
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: O=C(NCc1cccnc1)Nc1ccc(-n2nc(C(=O)N3CCC(N4CCCC4)CC3)cc2C2CC2)cc1
• InChI: InChI=1S/C29H35N7O2/c37-28(35-16-11-24(12-17-35)34-14-1-2-15-34)26-18-27(22-5-6-22)36(33-26)25-9-7-23(8-10-25)32-29(38)31-20-21-4-3-13-30-19-21/h3-4,7-10,13,18-19,22,24H,1-2,5-6,11-12,14-17,20H2,(H2,31,32,38)
• InChIKey: DDMZGTDYGQPEAX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 71165040) is 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(-n2nc(C(=O)N3CCC(N4CCCC4)CC3)cc2C2CC2)cc1.

What is the InChIKey of 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is DDMZGTDYGQPEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c37-28(35-16-11-24(12-17-35)34-14-1-2-15-34)26-18-27(22-5-6-22)36(33-26)25-9-7-23(8-10-25)32-29(38)31-20-21-4-3-13-30-19-21/h3-4,7-10,13,18-19,22,24H,1-2,5-6,11-12,14-17,20H2,(H2,31,32,38).

What are the key properties of 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 513.65 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-cyclopropyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).