1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C26H28N6O2 — CID 90169253

IUPAC1-(2,2-dimethyl-3,4-dihydrochromen-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)(C)Oc2ccccc21
InChIInChI=1S/C26H28N6O2/c1-17-23(18-15-27-31(4)16-18)30-32(19-10-6-5-7-11-19)24(17)29-25(33)28-21-14-26(2,3)34-22-13-9-8-12-20(21)22/h5-13,15-16,21H,14H2,1-4H3,(H2,28,29,33)
InChIKeyCNDZTQWKUWNWDA-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.01
Rot. Bonds4

About 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90169253) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID90169253
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-(2,2-dimethyl-3,4-dihydrochromen-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)(C)Oc2ccccc21
InChIInChI=1S/C26H28N6O2/c1-17-23(18-15-27-31(4)16-18)30-32(19-10-6-5-7-11-19)24(17)29-25(33)28-21-14-26(2,3)34-22-13-9-8-12-20(21)22/h5-13,15-16,21H,14H2,1-4H3,(H2,28,29,33)
InChIKeyCNDZTQWKUWNWDA-UHFFFAOYSA-N
XLogP5.01
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90169253) is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(2,2-dimethyl-3,4-dihydrochromen-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)(C)Oc2ccccc21.
What is the InChIKey of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is CNDZTQWKUWNWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-23(18-15-27-31(4)16-18)30-32(19-10-6-5-7-11-19)24(17)29-25(33)28-21-14-26(2,3)34-22-13-9-8-12-20(21)22/h5-13,15-16,21H,14H2,1-4H3,(H2,28,29,33).
What are the key properties of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 456.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90169253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).