1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea

C21H28N4O2 — CID 131945765

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea
SMILESCc1c(CN(C)C(=O)NC2CC3(CCCC3)Oc3ccccc32)cnn1C
InChIInChI=1S/C21H28N4O2/c1-15-16(13-22-25(15)3)14-24(2)20(26)23-18-12-21(10-6-7-11-21)27-19-9-5-4-8-17(18)19/h4-5,8-9,13,18H,6-7,10-12,14H2,1-3H3,(H,23,26)
InChIKeyNCACBXYITAUHOI-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.71
Rot. Bonds3

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea

1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea (PubChem CID 131945765) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea
PubChem CID131945765
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea
SMILESCc1c(CN(C)C(=O)NC2CC3(CCCC3)Oc3ccccc32)cnn1C
InChIInChI=1S/C21H28N4O2/c1-15-16(13-22-25(15)3)14-24(2)20(26)23-18-12-21(10-6-7-11-21)27-19-9-5-4-8-17(18)19/h4-5,8-9,13,18H,6-7,10-12,14H2,1-3H3,(H,23,26)
InChIKeyNCACBXYITAUHOI-UHFFFAOYSA-N
XLogP3.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea (CID 131945765) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea is Cc1c(CN(C)C(=O)NC2CC3(CCCC3)Oc3ccccc32)cnn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
The InChIKey is NCACBXYITAUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-16(13-22-25(15)3)14-24(2)20(26)23-18-12-21(10-6-7-11-21)27-19-9-5-4-8-17(18)19/h4-5,8-9,13,18H,6-7,10-12,14H2,1-3H3,(H,23,26).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea has a molecular weight of 368.48 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea is sourced from PubChem (CID 131945765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).