1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea

C14H19N5O3S — CID 51082276

IUPAC1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCc1[nH]ncc1CCCNC(=O)Nc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C14H19N5O3S/c1-10-11(8-17-19-10)4-3-7-15-14(20)18-12-5-6-13(16-9-12)23(2,21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)(H2,15,18,20)
InChIKeyQQYRKKYKGDGTET-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.27
Rot. Bonds6

About 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea

1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea (PubChem CID 51082276) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
PubChem CID51082276
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCc1[nH]ncc1CCCNC(=O)Nc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C14H19N5O3S/c1-10-11(8-17-19-10)4-3-7-15-14(20)18-12-5-6-13(16-9-12)23(2,21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)(H2,15,18,20)
InChIKeyQQYRKKYKGDGTET-UHFFFAOYSA-N
XLogP1.27
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(6-methylsulfonyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea (CID 51082276) is 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea is Cc1[nH]ncc1CCCNC(=O)Nc1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The InChIKey is QQYRKKYKGDGTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-10-11(8-17-19-10)4-3-7-15-14(20)18-12-5-6-13(16-9-12)23(2,21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)(H2,15,18,20).
What are the key properties of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea has a molecular weight of 337.41 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea is sourced from PubChem (CID 51082276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).