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

C18H31N3 — CID 99783572

IUPAC(5S)-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-/m0/s1
InChIKeyFTASIJHVWXIRHK-KRWDZBQOSA-N
MW289.47 g/mol
LogP4.13
Rot. Bonds5

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

(5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine (PubChem CID 99783572) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine.

Molecular Properties

Compound Name(5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine
PubChem CID99783572
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(5S)-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-/m0/s1
InChIKeyFTASIJHVWXIRHK-KRWDZBQOSA-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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Related Compounds

Propyl-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-amine
CID 14539719
2H-Indazol-5-amine, N-ethyl-4,5,6,7-tetrahydro-
CID 14539718
Dipropyl-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-amine
CID 12898419
Butyl-propyl-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-amine
CID 14539725
Methyl-propyl-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-amine
CID 20546768
4-(3-methyl-1H-pyrazol-4-yl)piperidine
CID 82414450
N,N-dipropyl-4,5,6,7-tetrahydro-1H-indazol-6-amine
CID 23454819
N,N-dipropyl-4,5,6,7-tetrahydro-1H-indazol-5-amine;dihydrochloride
CID 13036534
Butyl-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-amine
CID 14539720
(5R,6R)-N,6-dipropyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
CID 14539778
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 53506695
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 56820931

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
The IUPAC name of (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine (CID 99783572) is (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine.
What is the SMILES notation for (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
The canonical SMILES for (5S)-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 (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
The InChIKey is FTASIJHVWXIRHK-KRWDZBQOSA-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-/m0/s1.
What are the key properties of (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine?
(5S)-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 (5S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]spiro[5.5]undecan-5-amine is sourced from PubChem (CID 99783572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).