1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea

C23H31N7O — CID 126461088

IUPAC1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(C)CCn2cccn2)CC1
InChIInChI=1S/C23H31N7O/c1-18-6-3-4-7-21(18)26-23(31)27-22-8-13-25-30(22)20-10-15-28(16-11-20)19(2)9-17-29-14-5-12-24-29/h3-8,12-14,19-20H,9-11,15-17H2,1-2H3,(H2,26,27,31)
InChIKeyGXJLJPMCSPAYTI-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.15
Rot. Bonds7

About 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea

1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 126461088) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID126461088
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(C)CCn2cccn2)CC1
InChIInChI=1S/C23H31N7O/c1-18-6-3-4-7-21(18)26-23(31)27-22-8-13-25-30(22)20-10-15-28(16-11-20)19(2)9-17-29-14-5-12-24-29/h3-8,12-14,19-20H,9-11,15-17H2,1-2H3,(H2,26,27,31)
InChIKeyGXJLJPMCSPAYTI-UHFFFAOYSA-N
XLogP4.15
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea (CID 126461088) is 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea is Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(C)CCn2cccn2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is GXJLJPMCSPAYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-18-6-3-4-7-21(18)26-23(31)27-22-8-13-25-30(22)20-10-15-28(16-11-20)19(2)9-17-29-14-5-12-24-29/h3-8,12-14,19-20H,9-11,15-17H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 421.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 126461088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).