1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea

C25H30N4O3 — CID 90157232

IUPAC1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCc1c(CCO)nn(-c2ccccc2)c1NC(=O)N[C@@H]1c2ccccc2C(C)(C)C[C@H]1O
InChIInChI=1S/C25H30N4O3/c1-16-20(13-14-30)28-29(17-9-5-4-6-10-17)23(16)27-24(32)26-22-18-11-7-8-12-19(18)25(2,3)15-21(22)31/h4-12,21-22,30-31H,13-15H2,1-3H3,(H2,26,27,32)/t21-,22-/m1/s1
InChIKeyJJCITBGWYDKVQU-FGZHOGPDSA-N
MW434.54 g/mol
LogP3.62
Rot. Bonds5

About 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea

1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 90157232) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID90157232
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCc1c(CCO)nn(-c2ccccc2)c1NC(=O)N[C@@H]1c2ccccc2C(C)(C)C[C@H]1O
InChIInChI=1S/C25H30N4O3/c1-16-20(13-14-30)28-29(17-9-5-4-6-10-17)23(16)27-24(32)26-22-18-11-7-8-12-19(18)25(2,3)15-21(22)31/h4-12,21-22,30-31H,13-15H2,1-3H3,(H2,26,27,32)/t21-,22-/m1/s1
InChIKeyJJCITBGWYDKVQU-FGZHOGPDSA-N
XLogP3.62
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 90157232) is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is Cc1c(CCO)nn(-c2ccccc2)c1NC(=O)N[C@@H]1c2ccccc2C(C)(C)C[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is JJCITBGWYDKVQU-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16-20(13-14-30)28-29(17-9-5-4-6-10-17)23(16)27-24(32)26-22-18-11-7-8-12-19(18)25(2,3)15-21(22)31/h4-12,21-22,30-31H,13-15H2,1-3H3,(H2,26,27,32)/t21-,22-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 434.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 90157232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).