(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol

C14H21N5O — CID 94595326

IUPAC(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
SMILESC=CCn1cc(CNC[C@H](O)c2nccn2C)c(C)n1
InChIInChI=1S/C14H21N5O/c1-4-6-19-10-12(11(2)17-19)8-15-9-13(20)14-16-5-7-18(14)3/h4-5,7,10,13,15,20H,1,6,8-9H2,2-3H3/t13-/m0/s1
InChIKeyKNQDMADZIKNUBI-ZDUSSCGKSA-N
MW275.36 g/mol
LogP0.93
Rot. Bonds7

About (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol

(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol (PubChem CID 94595326) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
PubChem CID94595326
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
SMILESC=CCn1cc(CNC[C@H](O)c2nccn2C)c(C)n1
InChIInChI=1S/C14H21N5O/c1-4-6-19-10-12(11(2)17-19)8-15-9-13(20)14-16-5-7-18(14)3/h4-5,7,10,13,15,20H,1,6,8-9H2,2-3H3/t13-/m0/s1
InChIKeyKNQDMADZIKNUBI-ZDUSSCGKSA-N
XLogP0.93
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595327
N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 46987984
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 46995894
4-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 46994344
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(1-prop-2-enylpyrrolidin-3-yl)methanamine
CID 46989875
N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46991536
N-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]acetamide
CID 46992104
N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46993041
2-imidazol-1-yl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-phenylethanamine
CID 46989004
1-(1-ethyl-3-methylpyrazol-4-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126965255
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
CID 46988532
1-(1-methylimidazol-2-yl)prop-2-en-1-ol
CID 58549926

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol?
The IUPAC name of (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol (CID 94595326) is (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol.
What is the SMILES notation for (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol?
The canonical SMILES for (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol is C=CCn1cc(CNC[C@H](O)c2nccn2C)c(C)n1.
What is the InChIKey of (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol?
The InChIKey is KNQDMADZIKNUBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N5O/c1-4-6-19-10-12(11(2)17-19)8-15-9-13(20)14-16-5-7-18(14)3/h4-5,7,10,13,15,20H,1,6,8-9H2,2-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol?
(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol has a molecular weight of 275.36 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol is sourced from PubChem (CID 94595326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).