1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C27H26N8O — CID 90168972

IUPAC1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C27H26N8O/c1-18-25(20-16-28-33(2)17-20)32-35(22-11-7-4-8-12-22)26(18)30-27(36)29-24-15-23(19-13-14-19)31-34(24)21-9-5-3-6-10-21/h3-12,15-17,19H,13-14H2,1-2H3,(H2,29,30,36)
InChIKeyHGRUCBBXBGLCHZ-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.29
Rot. Bonds6

About 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90168972) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID90168972
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C27H26N8O/c1-18-25(20-16-28-33(2)17-20)32-35(22-11-7-4-8-12-22)26(18)30-27(36)29-24-15-23(19-13-14-19)31-34(24)21-9-5-3-6-10-21/h3-12,15-17,19H,13-14H2,1-2H3,(H2,29,30,36)
InChIKeyHGRUCBBXBGLCHZ-UHFFFAOYSA-N
XLogP5.29
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90168972) is 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(C2CC2)nn1-c1ccccc1.
What is the InChIKey of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is HGRUCBBXBGLCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-18-25(20-16-28-33(2)17-20)32-35(22-11-7-4-8-12-22)26(18)30-27(36)29-24-15-23(19-13-14-19)31-34(24)21-9-5-3-6-10-21/h3-12,15-17,19H,13-14H2,1-2H3,(H2,29,30,36).
What are the key properties of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 478.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90168972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).