1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C17H17ClFN5O3 — CID 118365077

About 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365077) has the molecular formula C17H17ClFN5O3 and a molecular weight of 393.81 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 118365077
• Molecular Formula: C17H17ClFN5O3
• Molecular Weight: 393.81 g/mol
• Exact Mass: 393.10
• IUPAC Name: 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(F)c3)nc(CO)c12
• InChI: InChI=1S/C17H17ClFN5O3/c1-8(9-3-4-10(18)11(19)5-9)20-17(26)22-14-6-12-15(13(7-25)21-14)16(27-2)24-23-12/h3-6,8,25H,7H2,1-2H3,(H,23,24)(H2,20,21,22,26)/t8-/m1/s1
• InChIKey: YRSXQZKMJYVJEC-MRVPVSSYSA-N
• XLogP: 3.13
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.81
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The IUPAC name of 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365077) is 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

What is the SMILES notation for 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(F)c3)nc(CO)c12.

What is the InChIKey of 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The InChIKey is YRSXQZKMJYVJEC-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H17ClFN5O3/c1-8(9-3-4-10(18)11(19)5-9)20-17(26)22-14-6-12-15(13(7-25)21-14)16(27-2)24-23-12/h3-6,8,25H,7H2,1-2H3,(H,23,24)(H2,20,21,22,26)/t8-/m1/s1.

What are the key properties of 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 393.81 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).