SUGUBWPCRWPQTP-UHFFFAOYSA-N

Name: SUGUBWPCRWPQTP-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₆ClFIN₅O — CID 86711685

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

SMILESCc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1

InChIInChI=1S/C18H16ClFIN5O/c1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,9H,2-3,8,10H2,1H3

InChIKeySUGUBWPCRWPQTP-UHFFFAOYSA-N

MW499.72 g/mol

LogP3.75

Rot. Bonds3

About SUGUBWPCRWPQTP-UHFFFAOYSA-N

SUGUBWPCRWPQTP-UHFFFAOYSA-N (PubChem CID 86711685) has the molecular formula C₁₈H₁₆ClFIN₅O and a molecular weight of 499.72 g/mol. Its IUPAC name is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name	SUGUBWPCRWPQTP-UHFFFAOYSA-N
PubChem CID	86711685
Molecular Formula	C₁₈H₁₆ClFIN₅O
Molecular Weight	499.72 g/mol
Exact Mass	499.01
IUPAC Name	2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILES	Cc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChI	InChI=1S/C18H16ClFIN5O/c1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,9H,2-3,8,10H2,1H3
InChIKey	SUGUBWPCRWPQTP-UHFFFAOYSA-N
XLogP	3.75
TPSA	55.95 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SUGUBWPCRWPQTP-UHFFFAOYSA-N?

The IUPAC name of SUGUBWPCRWPQTP-UHFFFAOYSA-N (CID 86711685) is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

What is the SMILES notation for SUGUBWPCRWPQTP-UHFFFAOYSA-N?

The canonical SMILES for SUGUBWPCRWPQTP-UHFFFAOYSA-N is Cc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of SUGUBWPCRWPQTP-UHFFFAOYSA-N?

The InChIKey is SUGUBWPCRWPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFIN5O/c1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,9H,2-3,8,10H2,1H3.

What are the key properties of SUGUBWPCRWPQTP-UHFFFAOYSA-N?

SUGUBWPCRWPQTP-UHFFFAOYSA-N has a molecular weight of 499.72 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for SUGUBWPCRWPQTP-UHFFFAOYSA-N is sourced from PubChem (CID 86711685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 86711685 — identifiers, structure, computed properties (public domain)

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