N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C13H17N5O — CID 77075635

IUPACN-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)NCc1cnc[nH]1
InChIInChI=1S/C13H17N5O/c1-9-12(10(2)18(3)17-9)4-5-13(19)15-7-11-6-14-8-16-11/h4-6,8H,7H2,1-3H3,(H,14,16)(H,15,19)
InChIKeyCRKFGAKIUOYHEM-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.09
Rot. Bonds4

About N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 77075635) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID77075635
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC NameN-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)NCc1cnc[nH]1
InChIInChI=1S/C13H17N5O/c1-9-12(10(2)18(3)17-9)4-5-13(19)15-7-11-6-14-8-16-11/h4-6,8H,7H2,1-3H3,(H,14,16)(H,15,19)
InChIKeyCRKFGAKIUOYHEM-UHFFFAOYSA-N
XLogP1.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 106385586
N-(1H-imidazol-5-ylmethyl)but-2-enamide
CID 77075616
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77075428
(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 34486281
N-(1H-imidazol-5-ylmethyl)-1,3,5-trimethylpyrazol-4-amine
CID 62762805
(E)-3-(4-aminophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 113290978
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075664

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 77075635) is N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1C=CC(=O)NCc1cnc[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CRKFGAKIUOYHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-12(10(2)18(3)17-9)4-5-13(19)15-7-11-6-14-8-16-11/h4-6,8H,7H2,1-3H3,(H,14,16)(H,15,19).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 259.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 77075635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).