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

C27H35N5O3 — CID 123797032

IUPAC1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea
SMILESCc1c(OCCN(C)C)nn(-c2ccccc2)c1NC(=O)NC1c2ccccc2C(C)(C)CC1O
InChIInChI=1S/C27H35N5O3/c1-18-24(32(19-11-7-6-8-12-19)30-25(18)35-16-15-31(4)5)29-26(34)28-23-20-13-9-10-14-21(20)27(2,3)17-22(23)33/h6-14,22-23,33H,15-17H2,1-5H3,(H2,28,29,34)
InChIKeyXIBDHTGJXGHTCL-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.03
Rot. Bonds7

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

1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea (PubChem CID 123797032) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea
PubChem CID123797032
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea
SMILESCc1c(OCCN(C)C)nn(-c2ccccc2)c1NC(=O)NC1c2ccccc2C(C)(C)CC1O
InChIInChI=1S/C27H35N5O3/c1-18-24(32(19-11-7-6-8-12-19)30-25(18)35-16-15-31(4)5)29-26(34)28-23-20-13-9-10-14-21(20)27(2,3)17-22(23)33/h6-14,22-23,33H,15-17H2,1-5H3,(H2,28,29,34)
InChIKeyXIBDHTGJXGHTCL-UHFFFAOYSA-N
XLogP4.03
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea?
The IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea (CID 123797032) is 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea is Cc1c(OCCN(C)C)nn(-c2ccccc2)c1NC(=O)NC1c2ccccc2C(C)(C)CC1O.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea?
The InChIKey is XIBDHTGJXGHTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-18-24(32(19-11-7-6-8-12-19)30-25(18)35-16-15-31(4)5)29-26(34)28-23-20-13-9-10-14-21(20)27(2,3)17-22(23)33/h6-14,22-23,33H,15-17H2,1-5H3,(H2,28,29,34).
What are the key properties of 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea?
1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea has a molecular weight of 477.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea is sourced from PubChem (CID 123797032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).