1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C19H24N4O3 — CID 51115236

IUPAC1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCc1[nH]ncc1CCCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C19H24N4O3/c1-13-14(12-21-23-13)5-4-10-20-18(24)22-15-6-7-16-17(11-15)26-19(25-16)8-2-3-9-19/h6-7,11-12H,2-5,8-10H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyWZXOBKNSKQYDLW-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.51
Rot. Bonds5

About 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 51115236) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID51115236
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCc1[nH]ncc1CCCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C19H24N4O3/c1-13-14(12-21-23-13)5-4-10-20-18(24)22-15-6-7-16-17(11-15)26-19(25-16)8-2-3-9-19/h6-7,11-12H,2-5,8-10H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyWZXOBKNSKQYDLW-UHFFFAOYSA-N
XLogP3.51
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 51115236) is 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is Cc1[nH]ncc1CCCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is WZXOBKNSKQYDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-14(12-21-23-13)5-4-10-20-18(24)22-15-6-7-16-17(11-15)26-19(25-16)8-2-3-9-19/h6-7,11-12H,2-5,8-10H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 356.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 51115236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).