(5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine

C18H31N3 — CID 99783571

IUPAC(5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine
SMILESCc1[nH]ncc1CCCN[C@@H]1CCCCC12CCCCC2
InChIInChI=1S/C18H31N3/c1-15-16(14-20-21-15)8-7-13-19-17-9-3-6-12-18(17)10-4-2-5-11-18/h14,17,19H,2-13H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyFTASIJHVWXIRHK-QGZVFWFLSA-N
MW289.47 g/mol
LogP4.13
Rot. Bonds5

About (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine

(5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine (PubChem CID 99783571) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine.

Molecular Properties

Compound Name(5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine
PubChem CID99783571
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine
SMILESCc1[nH]ncc1CCCN[C@@H]1CCCCC12CCCCC2
InChIInChI=1S/C18H31N3/c1-15-16(14-20-21-15)8-7-13-19-17-9-3-6-12-18(17)10-4-2-5-11-18/h14,17,19H,2-13H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyFTASIJHVWXIRHK-QGZVFWFLSA-N
XLogP4.13
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
The IUPAC name of (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine (CID 99783571) is (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine.
What is the SMILES notation for (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
The canonical SMILES for (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine is Cc1[nH]ncc1CCCN[C@@H]1CCCCC12CCCCC2.
What is the InChIKey of (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
The InChIKey is FTASIJHVWXIRHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H31N3/c1-15-16(14-20-21-15)8-7-13-19-17-9-3-6-12-18(17)10-4-2-5-11-18/h14,17,19H,2-13H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
(5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine has a molecular weight of 289.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine is sourced from PubChem (CID 99783571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).