1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea

C21H20FN7O — CID 166231335

IUPAC1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
SMILESO=C(NCCc1ccn(-c2ccc(F)cc2)n1)Nc1ccn(Cc2ccncc2)n1
InChIInChI=1S/C21H20FN7O/c22-17-1-3-19(4-2-17)29-14-8-18(26-29)7-12-24-21(30)25-20-9-13-28(27-20)15-16-5-10-23-11-6-16/h1-6,8-11,13-14H,7,12,15H2,(H2,24,25,27,30)
InChIKeyAKIZVSNRLCSFAM-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea

1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea (PubChem CID 166231335) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
PubChem CID166231335
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
SMILESO=C(NCCc1ccn(-c2ccc(F)cc2)n1)Nc1ccn(Cc2ccncc2)n1
InChIInChI=1S/C21H20FN7O/c22-17-1-3-19(4-2-17)29-14-8-18(26-29)7-12-24-21(30)25-20-9-13-28(27-20)15-16-5-10-23-11-6-16/h1-6,8-11,13-14H,7,12,15H2,(H2,24,25,27,30)
InChIKeyAKIZVSNRLCSFAM-UHFFFAOYSA-N
XLogP3.02
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea (CID 166231335) is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea is O=C(NCCc1ccn(-c2ccc(F)cc2)n1)Nc1ccn(Cc2ccncc2)n1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
The InChIKey is AKIZVSNRLCSFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-17-1-3-19(4-2-17)29-14-8-18(26-29)7-12-24-21(30)25-20-9-13-28(27-20)15-16-5-10-23-11-6-16/h1-6,8-11,13-14H,7,12,15H2,(H2,24,25,27,30).
What are the key properties of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea has a molecular weight of 405.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 166231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).