1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C18H19Cl2N5O3 — CID 118365012

About 1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365012) has the molecular formula C18H19Cl2N5O3 and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 118365012
• Molecular Formula: C18H19Cl2N5O3
• Molecular Weight: 424.29 g/mol
• Exact Mass: 423.09
• IUPAC Name: 1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)nc([C@H](C)O)c12
• InChI: InChI=1S/C18H19Cl2N5O3/c1-8(10-4-5-11(19)12(20)6-10)21-18(27)23-14-7-13-15(16(22-14)9(2)26)17(28-3)25-24-13/h4-9,26H,1-3H3,(H,24,25)(H2,21,22,23,27)/t8-,9+/m1/s1
• InChIKey: XKKJBQDEFWYRLF-BDAKNGLRSA-N
• XLogP: 4.21
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.29
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365012) is 1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

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

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

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

The InChIKey is XKKJBQDEFWYRLF-BDAKNGLRSA-N. The full InChI is InChI=1S/C18H19Cl2N5O3/c1-8(10-4-5-11(19)12(20)6-10)21-18(27)23-14-7-13-15(16(22-14)9(2)26)17(28-3)25-24-13/h4-9,26H,1-3H3,(H,24,25)(H2,21,22,23,27)/t8-,9+/m1/s1.

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

1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 424.29 g/mol, XLogP of 4.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).