1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C25H25FN6O2 — CID 90169127

IUPAC1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CC(C)Oc2ccc(F)cc21
InChIInChI=1S/C25H25FN6O2/c1-15-11-21(20-12-18(26)9-10-22(20)34-15)28-25(33)29-24-16(2)23(17-13-27-31(3)14-17)30-32(24)19-7-5-4-6-8-19/h4-10,12-15,21H,11H2,1-3H3,(H2,28,29,33)
InChIKeyRWNUPDXGZVGUOQ-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.75
Rot. Bonds4

About 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90169127) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID90169127
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CC(C)Oc2ccc(F)cc21
InChIInChI=1S/C25H25FN6O2/c1-15-11-21(20-12-18(26)9-10-22(20)34-15)28-25(33)29-24-16(2)23(17-13-27-31(3)14-17)30-32(24)19-7-5-4-6-8-19/h4-10,12-15,21H,11H2,1-3H3,(H2,28,29,33)
InChIKeyRWNUPDXGZVGUOQ-UHFFFAOYSA-N
XLogP4.75
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90169127) is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CC(C)Oc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is RWNUPDXGZVGUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-15-11-21(20-12-18(26)9-10-22(20)34-15)28-25(33)29-24-16(2)23(17-13-27-31(3)14-17)30-32(24)19-7-5-4-6-8-19/h4-10,12-15,21H,11H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 460.51 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90169127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).