1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea

C21H21Cl2N5O — CID 90555550

About 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea

1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 90555550) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 90555550
• Molecular Formula: C21H21Cl2N5O
• Molecular Weight: 430.34 g/mol
• Exact Mass: 429.11
• IUPAC Name: 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea
• SMILES: O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H21Cl2N5O/c22-18-6-5-15(11-19(18)23)26-21(29)25-13-16-12-20(14-7-9-24-10-8-14)28(27-16)17-3-1-2-4-17/h5-12,17H,1-4,13H2,(H2,25,26,29)
• InChIKey: NBDHIVFZSMUWEH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.34
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea (CID 90555550) is 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea.

What is the SMILES notation for 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea is O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea?

The InChIKey is NBDHIVFZSMUWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c22-18-6-5-15(11-19(18)23)26-21(29)25-13-16-12-20(14-7-9-24-10-8-14)28(27-16)17-3-1-2-4-17/h5-12,17H,1-4,13H2,(H2,25,26,29).

What are the key properties of 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea?

1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 430.34 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 90555550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).