3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium

C17H26N5O3+ — CID 163557903

IUPAC3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium
SMILESC[C@@H](NC1CC1)c1cc(C2C=CC(=O)NC2)n(CCCNC(=O)[OH2+])n1
InChIInChI=1S/C17H25N5O3/c1-11(20-13-4-5-13)14-9-15(12-3-6-16(23)19-10-12)22(21-14)8-2-7-18-17(24)25/h3,6,9,11-13,18,20H,2,4-5,7-8,10H2,1H3,(H,19,23)(H,24,25)/p+1/t11-,12?/m1/s1
InChIKeyFORJBUAVBSTMJU-JHJMLUEUSA-O
MW348.43 g/mol
LogP0.29
Rot. Bonds8

About 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium

3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium (PubChem CID 163557903) has the molecular formula C17H26N5O3+ and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium.

Molecular Properties

Compound Name3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium
PubChem CID163557903
Molecular FormulaC17H26N5O3+
Molecular Weight348.43 g/mol
Exact Mass348.20
IUPAC Name3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium
SMILESC[C@@H](NC1CC1)c1cc(C2C=CC(=O)NC2)n(CCCNC(=O)[OH2+])n1
InChIInChI=1S/C17H25N5O3/c1-11(20-13-4-5-13)14-9-15(12-3-6-16(23)19-10-12)22(21-14)8-2-7-18-17(24)25/h3,6,9,11-13,18,20H,2,4-5,7-8,10H2,1H3,(H,19,23)(H,24,25)/p+1/t11-,12?/m1/s1
InChIKeyFORJBUAVBSTMJU-JHJMLUEUSA-O
XLogP0.29
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(4-fluorophenyl)pyrazol-1-yl]propyl]carbamate
CID 118313424
methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate
CID 118313436
methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(3-fluorophenyl)pyrazol-1-yl]propyl]carbamate
CID 90065264
methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-7-methylindazol-1-yl]propyl]carbamate
CID 118313374
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopiperazine-2-carboxamide
CID 107437787
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
methyl N-[3-[4-[1-(cyclopropylamino)ethyl]-2-(3-fluorophenyl)imidazol-1-yl]propyl]carbamate
CID 118313433
(4R)-2-oxo-N-(3-propan-2-yloxypropyl)imidazolidine-4-carboxamide
CID 97085402
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide
CID 114536594
N-[1-(1-heptyl-6-methylindazol-3-yl)ethyl]cyclopropanamine
CID 118457747
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium?
The IUPAC name of 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium (CID 163557903) is 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium.
What is the SMILES notation for 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium?
The canonical SMILES for 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium is C[C@@H](NC1CC1)c1cc(C2C=CC(=O)NC2)n(CCCNC(=O)[OH2+])n1.
What is the InChIKey of 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium?
The InChIKey is FORJBUAVBSTMJU-JHJMLUEUSA-O. The full InChI is InChI=1S/C17H25N5O3/c1-11(20-13-4-5-13)14-9-15(12-3-6-16(23)19-10-12)22(21-14)8-2-7-18-17(24)25/h3,6,9,11-13,18,20H,2,4-5,7-8,10H2,1H3,(H,19,23)(H,24,25)/p+1/t11-,12?/m1/s1.
What are the key properties of 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium?
3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium has a molecular weight of 348.43 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(6-oxo-2,3-dihydro-1H-pyridin-3-yl)pyrazol-1-yl]propylcarbamoyloxidanium is sourced from PubChem (CID 163557903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).