cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol

C15H27N3O4 — CID 75368122

IUPACcis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol
SMILESCOCCOCC1(CNCc2cnn(C)c2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C15H27N3O4/c1-18-9-12(8-17-18)7-16-10-15(11-22-4-3-21-2)5-13(19)14(20)6-15/h8-9,13-14,16,19-20H,3-7,10-11H2,1-2H3/t13-,14+,15?
InChIKeyUMTOIGWHLHNJDL-YIONKMFJSA-N
MW313.40 g/mol
LogP-0.33
Rot. Bonds9

About cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol

cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 75368122) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol
PubChem CID75368122
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Namecis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol
SMILESCOCCOCC1(CNCc2cnn(C)c2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C15H27N3O4/c1-18-9-12(8-17-18)7-16-10-15(11-22-4-3-21-2)5-13(19)14(20)6-15/h8-9,13-14,16,19-20H,3-7,10-11H2,1-2H3/t13-,14+,15?
InChIKeyUMTOIGWHLHNJDL-YIONKMFJSA-N
XLogP-0.33
TPSA88.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol
CID 162904879
3-(2-methoxyethoxy)-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28721823
cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride
CID 146119542
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
4-methyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 65115613
1-cyclopentyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 43370784
1-(1-tert-butylpyrazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]methanamine
CID 103802349
2-methyl-1-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349842
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61350617
1-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 43728903
N,N,3-trimethyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-amine
CID 61212484
1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 95931426

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol (CID 75368122) is cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol is COCCOCC1(CNCc2cnn(C)c2)C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is UMTOIGWHLHNJDL-YIONKMFJSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-18-9-12(8-17-18)7-16-10-15(11-22-4-3-21-2)5-13(19)14(20)6-15/h8-9,13-14,16,19-20H,3-7,10-11H2,1-2H3/t13-,14+,15?.
What are the key properties of cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol?
cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 313.40 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75368122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).