1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

C26H33N5O2 — CID 25456706

IUPAC1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C26H33N5O2/c1-19(2)33-23-10-8-21(9-11-23)18-30-16-13-22(14-17-30)31-25(12-15-27-31)29-26(32)28-24-7-5-4-6-20(24)3/h4-12,15,19,22H,13-14,16-18H2,1-3H3,(H2,28,29,32)
InChIKeyYTLRIRXJZIYWJZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.46
Rot. Bonds7

About 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 25456706) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID25456706
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C26H33N5O2/c1-19(2)33-23-10-8-21(9-11-23)18-30-16-13-22(14-17-30)31-25(12-15-27-31)29-26(32)28-24-7-5-4-6-20(24)3/h4-12,15,19,22H,13-14,16-18H2,1-3H3,(H2,28,29,32)
InChIKeyYTLRIRXJZIYWJZ-UHFFFAOYSA-N
XLogP5.46
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-{1-[1-(3,4-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
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N-{1-[1-(4-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide
CID 24791108
N-[2-[1-(2-ethoxybenzyl)-4-piperidyl]pyrazol-3-yl]-3-phenyl-propionamide
CID 24791181
N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
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N-[2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (CID 25456706) is 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is YTLRIRXJZIYWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19(2)33-23-10-8-21(9-11-23)18-30-16-13-22(14-17-30)31-25(12-15-27-31)29-26(32)28-24-7-5-4-6-20(24)3/h4-12,15,19,22H,13-14,16-18H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 447.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[2-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 25456706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).