1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea

C18H17ClFN5O2 — CID 24889370

IUPAC1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea
SMILESCOc1ncc(NC(=O)NCc2cccc(F)c2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C18H17ClFN5O2/c1-25-16(15(19)10-23-25)14-7-13(9-21-17(14)27-2)24-18(26)22-8-11-4-3-5-12(20)6-11/h3-7,9-10H,8H2,1-2H3,(H2,22,24,26)
InChIKeyISYGLHDZTWPUIS-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.60
Rot. Bonds5

About 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea

1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 24889370) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID24889370
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Name1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea
SMILESCOc1ncc(NC(=O)NCc2cccc(F)c2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C18H17ClFN5O2/c1-25-16(15(19)10-23-25)14-7-13(9-21-17(14)27-2)24-18(26)22-8-11-4-3-5-12(20)6-11/h3-7,9-10H,8H2,1-2H3,(H2,22,24,26)
InChIKeyISYGLHDZTWPUIS-UHFFFAOYSA-N
XLogP3.60
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea (CID 24889370) is 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea is COc1ncc(NC(=O)NCc2cccc(F)c2)cc1-c1c(Cl)cnn1C.
What is the InChIKey of 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is ISYGLHDZTWPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-25-16(15(19)10-23-25)14-7-13(9-21-17(14)27-2)24-18(26)22-8-11-4-3-5-12(20)6-11/h3-7,9-10H,8H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea?
1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 389.82 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 24889370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).