1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea

C21H31N5O2 — CID 126772468

IUPAC1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
SMILESCOc1ccc(CC(C)(C)NC(=O)NC2CCCN(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H31N5O2/c1-21(2,12-16-7-9-19(28-4)10-8-16)24-20(27)23-17-6-5-11-26(14-17)18-13-22-25(3)15-18/h7-10,13,15,17H,5-6,11-12,14H2,1-4H3,(H2,23,24,27)
InChIKeyDIGJJIBJTGNGQQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.72
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea

1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea (PubChem CID 126772468) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
PubChem CID126772468
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
SMILESCOc1ccc(CC(C)(C)NC(=O)NC2CCCN(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H31N5O2/c1-21(2,12-16-7-9-19(28-4)10-8-16)24-20(27)23-17-6-5-11-26(14-17)18-13-22-25(3)15-18/h7-10,13,15,17H,5-6,11-12,14H2,1-4H3,(H2,23,24,27)
InChIKeyDIGJJIBJTGNGQQ-UHFFFAOYSA-N
XLogP2.72
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 71992926
3-(1-methylpyrazol-4-yl)-N-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]propanamide
CID 124590228
2-(6-methoxy-1-benzofuran-3-yl)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]acetamide
CID 126766814
1-amino-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119889303
4-(methylamino)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]butanamide
CID 119889292
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 100900899
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 95967438
4-(methylamino)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]butanamide;dihydrochloride
CID 119889291
(1S,6S)-N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99775077
1-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 126767612
(3S)-3-(ethoxymethyl)-N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-1-carboxamide
CID 96569286
2-(2-fluorophenyl)-2-methyl-N-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]propanamide
CID 124590209

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea (CID 126772468) is 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea is COc1ccc(CC(C)(C)NC(=O)NC2CCCN(c3cnn(C)c3)C2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
The InChIKey is DIGJJIBJTGNGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-21(2,12-16-7-9-19(28-4)10-8-16)24-20(27)23-17-6-5-11-26(14-17)18-13-22-25(3)15-18/h7-10,13,15,17H,5-6,11-12,14H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea has a molecular weight of 385.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea is sourced from PubChem (CID 126772468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).