1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea

C26H33N5O2 — CID 45242231

IUPAC1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccnn1C1CCN(CCC(C)c2ccccc2)CC1
InChIInChI=1S/C26H33N5O2/c1-20(21-8-4-3-5-9-21)13-17-30-18-14-22(15-19-30)31-25(12-16-27-31)29-26(32)28-23-10-6-7-11-24(23)33-2/h3-12,16,20,22H,13-15,17-19H2,1-2H3,(H2,28,29,32)
InChIKeyGWJCPJWOGOXZNL-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.37
Rot. Bonds8

About 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea

1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 45242231) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID45242231
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccnn1C1CCN(CCC(C)c2ccccc2)CC1
InChIInChI=1S/C26H33N5O2/c1-20(21-8-4-3-5-9-21)13-17-30-18-14-22(15-19-30)31-25(12-16-27-31)29-26(32)28-23-10-6-7-11-24(23)33-2/h3-12,16,20,22H,13-15,17-19H2,1-2H3,(H2,28,29,32)
InChIKeyGWJCPJWOGOXZNL-UHFFFAOYSA-N
XLogP5.37
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea (CID 45242231) is 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea is COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CCC(C)c2ccccc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is GWJCPJWOGOXZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-20(21-8-4-3-5-9-21)13-17-30-18-14-22(15-19-30)31-25(12-16-27-31)29-26(32)28-23-10-6-7-11-24(23)33-2/h3-12,16,20,22H,13-15,17-19H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 447.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 45242231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).