1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea

C17H23N5O — CID 146092953

IUPAC1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea
SMILESCc1[nH]ncc1CCCNC(=O)NC1CNc2ccccc2C1
InChIInChI=1S/C17H23N5O/c1-12-14(10-20-22-12)6-4-8-18-17(23)21-15-9-13-5-2-3-7-16(13)19-11-15/h2-3,5,7,10,15,19H,4,6,8-9,11H2,1H3,(H,20,22)(H2,18,21,23)
InChIKeyBDQMDEHASDPPBA-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.99
Rot. Bonds5

About 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea

1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea (PubChem CID 146092953) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea
PubChem CID146092953
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea
SMILESCc1[nH]ncc1CCCNC(=O)NC1CNc2ccccc2C1
InChIInChI=1S/C17H23N5O/c1-12-14(10-20-22-12)6-4-8-18-17(23)21-15-9-13-5-2-3-7-16(13)19-11-15/h2-3,5,7,10,15,19H,4,6,8-9,11H2,1H3,(H,20,22)(H2,18,21,23)
InChIKeyBDQMDEHASDPPBA-UHFFFAOYSA-N
XLogP1.99
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(1,2,3,4-tetrahydroquinolin-3-yl)urea?
The IUPAC name of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea (CID 146092953) is 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea.
What is the SMILES notation for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea?
The canonical SMILES for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea is Cc1[nH]ncc1CCCNC(=O)NC1CNc2ccccc2C1.
What is the InChIKey of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea?
The InChIKey is BDQMDEHASDPPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-14(10-20-22-12)6-4-8-18-17(23)21-15-9-13-5-2-3-7-16(13)19-11-15/h2-3,5,7,10,15,19H,4,6,8-9,11H2,1H3,(H,20,22)(H2,18,21,23).
What are the key properties of 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea?
1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea has a molecular weight of 313.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea is sourced from PubChem (CID 146092953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).