1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea

C26H28N6O — CID 90169247

IUPAC1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CCCCc2ccccc21
InChIInChI=1S/C26H28N6O/c1-18-24(20-16-27-31(2)17-20)30-32(21-12-4-3-5-13-21)25(18)29-26(33)28-23-15-9-7-11-19-10-6-8-14-22(19)23/h3-6,8,10,12-14,16-17,23H,7,9,11,15H2,1-2H3,(H2,28,29,33)
InChIKeyKNQMUFPWHHTPJM-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.17
Rot. Bonds4

About 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea (PubChem CID 90169247) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea
PubChem CID90169247
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CCCCc2ccccc21
InChIInChI=1S/C26H28N6O/c1-18-24(20-16-27-31(2)17-20)30-32(21-12-4-3-5-13-21)25(18)29-26(33)28-23-15-9-7-11-19-10-6-8-14-22(19)23/h3-6,8,10,12-14,16-17,23H,7,9,11,15H2,1-2H3,(H2,28,29,33)
InChIKeyKNQMUFPWHHTPJM-UHFFFAOYSA-N
XLogP5.17
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea?
The IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea (CID 90169247) is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea.
What is the SMILES notation for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea?
The canonical SMILES for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CCCCc2ccccc21.
What is the InChIKey of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea?
The InChIKey is KNQMUFPWHHTPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18-24(20-16-27-31(2)17-20)30-32(21-12-4-3-5-13-21)25(18)29-26(33)28-23-15-9-7-11-19-10-6-8-14-22(19)23/h3-6,8,10,12-14,16-17,23H,7,9,11,15H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea?
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea has a molecular weight of 440.55 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea is sourced from PubChem (CID 90169247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).