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

C14H18N4O — CID 106385586

IUPAC(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCc1cc[nH]c1
InChIInChI=1S/C14H18N4O/c1-10-13(11(2)18(3)17-10)4-5-14(19)16-9-12-6-7-15-8-12/h4-8,15H,9H2,1-3H3,(H,16,19)/b5-4+
InChIKeyJAXMHUYHGGQTPE-SNAWJCMRSA-N
MW258.32 g/mol
LogP1.69
Rot. Bonds4

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

(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 106385586) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID106385586
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCc1cc[nH]c1
InChIInChI=1S/C14H18N4O/c1-10-13(11(2)18(3)17-10)4-5-14(19)16-9-12-6-7-15-8-12/h4-8,15H,9H2,1-3H3,(H,16,19)/b5-4+
InChIKeyJAXMHUYHGGQTPE-SNAWJCMRSA-N
XLogP1.69
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 34486281
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77075635
(E)-3-(4-methylphenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385593
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38284059
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174
(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9116933
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 106385586) is (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)NCc1cc[nH]c1.
What is the InChIKey of (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JAXMHUYHGGQTPE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-13(11(2)18(3)17-10)4-5-14(19)16-9-12-6-7-15-8-12/h4-8,15H,9H2,1-3H3,(H,16,19)/b5-4+.
What are the key properties of (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 258.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 106385586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).