N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide

C9H13N3O — CID 167843954

IUPACN-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ccnn1C
InChIInChI=1S/C9H13N3O/c1-4-9(13)11-7(2)8-5-6-10-12(8)3/h4-7H,1H2,2-3H3,(H,11,13)/t7-/m0/s1
InChIKeyYRDNYGRKMMNXSO-ZETCQYMHSA-N
MW179.22 g/mol
LogP0.78
Rot. Bonds3

About N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide

N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide (PubChem CID 167843954) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
PubChem CID167843954
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ccnn1C
InChIInChI=1S/C9H13N3O/c1-4-9(13)11-7(2)8-5-6-10-12(8)3/h4-7H,1H2,2-3H3,(H,11,13)/t7-/m0/s1
InChIKeyYRDNYGRKMMNXSO-ZETCQYMHSA-N
XLogP0.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methylpyrazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 106757076
methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate
CID 106757059
4-[1-(2-methylpyrazol-3-yl)ethylamino]butanamide
CID 106757536
N-[1-(1-methylindazol-5-yl)ethyl]prop-2-enamide
CID 166428635
N-[(1S)-1-(furan-3-yl)ethyl]prop-2-enamide
CID 166410284
2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]prop-2-en-1-amine
CID 106758152
N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 130909096
N-[1-(5-methylfuran-2-yl)ethyl]prop-2-enamide
CID 43697663
N-[1-(2-methylpyrazol-3-yl)ethyl]-1-pyridin-4-ylethanamine
CID 106756922
N'-[1-(2-methylpyrazol-3-yl)ethyl]ethane-1,2-diamine
CID 66657947
N-methyl-1-(2-methylpyrazol-3-yl)prop-2-en-1-amine
CID 105161334
N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 81408740

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide (CID 167843954) is N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide is C=CC(=O)N[C@@H](C)c1ccnn1C.
What is the InChIKey of N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is YRDNYGRKMMNXSO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-9(13)11-7(2)8-5-6-10-12(8)3/h4-7H,1H2,2-3H3,(H,11,13)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 167843954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).