(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol

C12H23N3O — CID 114987173

IUPAC(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
SMILESCCc1nn(C)cc1CN[C@H](CO)C(C)C
InChIInChI=1S/C12H23N3O/c1-5-11-10(7-15(4)14-11)6-13-12(8-16)9(2)3/h7,9,12-13,16H,5-6,8H2,1-4H3/t12-/m1/s1
InChIKeyGFCRQOWYABYUGA-GFCCVEGCSA-N
MW225.34 g/mol
LogP1.09
Rot. Bonds6

About (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 114987173) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
PubChem CID114987173
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
SMILESCCc1nn(C)cc1CN[C@H](CO)C(C)C
InChIInChI=1S/C12H23N3O/c1-5-11-10(7-15(4)14-11)6-13-12(8-16)9(2)3/h7,9,12-13,16H,5-6,8H2,1-4H3/t12-/m1/s1
InChIKeyGFCRQOWYABYUGA-GFCCVEGCSA-N
XLogP1.09
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 83088814
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549216
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-ethylsulfonylpropan-2-amine
CID 115885692
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-2-amine
CID 115885755
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103898846
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 112549296
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 112549539
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-pentan-3-ylpropanamide
CID 115886870
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide
CID 112549878
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 115885307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol (CID 114987173) is (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol is CCc1nn(C)cc1CN[C@H](CO)C(C)C.
What is the InChIKey of (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
The InChIKey is GFCRQOWYABYUGA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-11-10(7-15(4)14-11)6-13-12(8-16)9(2)3/h7,9,12-13,16H,5-6,8H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 225.34 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 114987173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).