(2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol

C19H34N4O — CID 118674247

IUPAC(2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol
SMILESCNCCN(C)Cc1cn[nH]c1[C@H]1CC[C@@H](O)C2(CCCCC2)C1
InChIInChI=1S/C19H34N4O/c1-20-10-11-23(2)14-16-13-21-22-18(16)15-6-7-17(24)19(12-15)8-4-3-5-9-19/h13,15,17,20,24H,3-12,14H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyVVKUJKVBHLWWSK-DOTOQJQBSA-N
MW334.51 g/mol
LogP2.64
Rot. Bonds6

About (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol

(2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol (PubChem CID 118674247) has the molecular formula C19H34N4O and a molecular weight of 334.51 g/mol. Its IUPAC name is (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol
PubChem CID118674247
Molecular FormulaC19H34N4O
Molecular Weight334.51 g/mol
Exact Mass334.27
IUPAC Name(2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol
SMILESCNCCN(C)Cc1cn[nH]c1[C@H]1CC[C@@H](O)C2(CCCCC2)C1
InChIInChI=1S/C19H34N4O/c1-20-10-11-23(2)14-16-13-21-22-18(16)15-6-7-17(24)19(12-15)8-4-3-5-9-19/h13,15,17,20,24H,3-12,14H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyVVKUJKVBHLWWSK-DOTOQJQBSA-N
XLogP2.64
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-dimethyl-N'-[(5-spiro[5.5]undecan-3-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 118685676
N,N'-dimethyl-N'-[(5-spiro[2.5]octan-6-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 118688387
N,N'-dimethyl-N'-[[5-(1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 118685680
4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 90460684
N,N'-dimethyl-N'-[[5-(2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 118685683
N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 90461186
3-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118688358
N,N'-dimethyl-N'-[[5-[4-(2-methylbutan-2-yloxy)cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 118970785
N'-[[5-[4-(methoxymethyl)-4-(oxan-4-yloxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 118971580
8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(2-methylpropyl)-2-azaspiro[4.5]decan-3-one
CID 118688357
N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 118971599
N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;formaldehyde;2-methoxy-N-methylethanamine
CID 145047902

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol?
The IUPAC name of (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol (CID 118674247) is (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol.
What is the SMILES notation for (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol?
The canonical SMILES for (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol is CNCCN(C)Cc1cn[nH]c1[C@H]1CC[C@@H](O)C2(CCCCC2)C1.
What is the InChIKey of (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol?
The InChIKey is VVKUJKVBHLWWSK-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H34N4O/c1-20-10-11-23(2)14-16-13-21-22-18(16)15-6-7-17(24)19(12-15)8-4-3-5-9-19/h13,15,17,20,24H,3-12,14H2,1-2H3,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol?
(2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol has a molecular weight of 334.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]spiro[5.5]undecan-5-ol is sourced from PubChem (CID 118674247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).