5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile

C10H15N3O — CID 131057422

IUPAC5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1c(C#N)[nH]c([C@@H](N)CCO)c1C
InChIInChI=1S/C10H15N3O/c1-6-7(2)10(8(12)3-4-14)13-9(6)5-11/h8,13-14H,3-4,12H2,1-2H3/t8-/m0/s1
InChIKeyUKUUHXXWOASJCQ-QMMMGPOBSA-N
MW193.25 g/mol
LogP0.89
Rot. Bonds3

About 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile

5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile (PubChem CID 131057422) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile
PubChem CID131057422
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1c(C#N)[nH]c([C@@H](N)CCO)c1C
InChIInChI=1S/C10H15N3O/c1-6-7(2)10(8(12)3-4-14)13-9(6)5-11/h8,13-14H,3-4,12H2,1-2H3/t8-/m0/s1
InChIKeyUKUUHXXWOASJCQ-QMMMGPOBSA-N
XLogP0.89
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-amino-3-hydroxypropyl]-1H-pyrrole-2-carbonitrile
CID 130664887
4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
CID 55270566
4-[(1R)-1-amino-3-hydroxypropyl]-1H-pyrrole-2-carbonitrile
CID 131031111
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
(3S)-3-amino-3-(5-methyl-1H-imidazol-2-yl)propan-1-ol
CID 96735034
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666
acetonitrile;3-methylbutan-1-ol
CID 161349190
4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile
CID 130668278
(3R)-3-amino-3-(3-bromo-1H-pyrrol-2-yl)propan-1-ol
CID 130624656
5-(1-amino-3-hydroxypropyl)pyridine-2-carbonitrile
CID 55293167
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile (CID 131057422) is 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile is Cc1c(C#N)[nH]c([C@@H](N)CCO)c1C.
What is the InChIKey of 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile?
The InChIKey is UKUUHXXWOASJCQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O/c1-6-7(2)10(8(12)3-4-14)13-9(6)5-11/h8,13-14H,3-4,12H2,1-2H3/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile?
5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile has a molecular weight of 193.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-3-hydroxypropyl]-3,4-dimethyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 131057422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).