1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea

C25H30N4O3 — CID 90169192

IUPAC1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(CO)ccc3C(C)(C)C[C@H]2O)c1C
InChIInChI=1S/C25H30N4O3/c1-15-16(2)28-29(18-8-6-5-7-9-18)23(15)27-24(32)26-22-19-12-17(14-30)10-11-20(19)25(3,4)13-21(22)31/h5-12,21-22,30-31H,13-14H2,1-4H3,(H2,26,27,32)/t21-,22-/m1/s1
InChIKeyFTHGAKNFUJIOFS-FGZHOGPDSA-N
MW434.54 g/mol
LogP3.89
Rot. Bonds4

About 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea (PubChem CID 90169192) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
PubChem CID90169192
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(CO)ccc3C(C)(C)C[C@H]2O)c1C
InChIInChI=1S/C25H30N4O3/c1-15-16(2)28-29(18-8-6-5-7-9-18)23(15)27-24(32)26-22-19-12-17(14-30)10-11-20(19)25(3,4)13-21(22)31/h5-12,21-22,30-31H,13-14H2,1-4H3,(H2,26,27,32)/t21-,22-/m1/s1
InChIKeyFTHGAKNFUJIOFS-FGZHOGPDSA-N
XLogP3.89
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea (CID 90169192) is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea.
What is the SMILES notation for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The canonical SMILES for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea is Cc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(CO)ccc3C(C)(C)C[C@H]2O)c1C.
What is the InChIKey of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The InChIKey is FTHGAKNFUJIOFS-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-15-16(2)28-29(18-8-6-5-7-9-18)23(15)27-24(32)26-22-19-12-17(14-30)10-11-20(19)25(3,4)13-21(22)31/h5-12,21-22,30-31H,13-14H2,1-4H3,(H2,26,27,32)/t21-,22-/m1/s1.
What are the key properties of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea has a molecular weight of 434.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea is sourced from PubChem (CID 90169192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).