1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C19H13ClF2N6O — CID 71555836

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1
InChIInChI=1S/C19H13ClF2N6O/c20-13-5-10(1-2-14(13)21)8-25-19(29)26-17-7-15-12(9-24-17)18(28-27-15)11-3-4-23-16(22)6-11/h1-7,9H,8H2,(H,27,28)(H2,24,25,26,29)
InChIKeyKGZZPXZYNHJLCS-UHFFFAOYSA-N
MW414.80 g/mol
LogP4.27
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71555836) has the molecular formula C19H13ClF2N6O and a molecular weight of 414.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71555836
Molecular FormulaC19H13ClF2N6O
Molecular Weight414.80 g/mol
Exact Mass414.08
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1
InChIInChI=1S/C19H13ClF2N6O/c20-13-5-10(1-2-14(13)21)8-25-19(29)26-17-7-15-12(9-24-17)18(28-27-15)11-3-4-23-16(22)6-11/h1-7,9H,8H2,(H,27,28)(H2,24,25,26,29)
InChIKeyKGZZPXZYNHJLCS-UHFFFAOYSA-N
XLogP4.27
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71555836) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is O=C(NCc1ccc(F)c(Cl)c1)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is KGZZPXZYNHJLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N6O/c20-13-5-10(1-2-14(13)21)8-25-19(29)26-17-7-15-12(9-24-17)18(28-27-15)11-3-4-23-16(22)6-11/h1-7,9H,8H2,(H,27,28)(H2,24,25,26,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 414.80 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71555836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).