(2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol

C13H21N3O — CID 40560868

IUPAC(2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol
SMILESC=CCN(CC=C)C[C@H](O)Cn1ccc(C)n1
InChIInChI=1S/C13H21N3O/c1-4-7-15(8-5-2)10-13(17)11-16-9-6-12(3)14-16/h4-6,9,13,17H,1-2,7-8,10-11H2,3H3/t13-/m0/s1
InChIKeyZNCPAHRXDPXRCK-ZDUSSCGKSA-N
MW235.33 g/mol
LogP1.23
Rot. Bonds8

About (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol

(2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol (PubChem CID 40560868) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol
PubChem CID40560868
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol
SMILESC=CCN(CC=C)C[C@H](O)Cn1ccc(C)n1
InChIInChI=1S/C13H21N3O/c1-4-7-15(8-5-2)10-13(17)11-16-9-6-12(3)14-16/h4-6,9,13,17H,1-2,7-8,10-11H2,3H3/t13-/m0/s1
InChIKeyZNCPAHRXDPXRCK-ZDUSSCGKSA-N
XLogP1.23
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol (CID 40560868) is (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol is C=CCN(CC=C)C[C@H](O)Cn1ccc(C)n1.
What is the InChIKey of (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol?
The InChIKey is ZNCPAHRXDPXRCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-7-15(8-5-2)10-13(17)11-16-9-6-12(3)14-16/h4-6,9,13,17H,1-2,7-8,10-11H2,3H3/t13-/m0/s1.
What are the key properties of (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol?
(2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol has a molecular weight of 235.33 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(prop-2-enyl)amino]-3-(3-methylpyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 40560868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).