1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide

C17H20N4O2 — CID 118726887

IUPAC1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide
SMILESCCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H20N4O2/c1-3-7-13-15(16(17(18)23)21(2)20-13)19-14(22)11-10-12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3,(H2,18,23)(H,19,22)/b11-10+
InChIKeyVAXHZCKTCQGTNZ-ZHACJKMWSA-N
MW312.37 g/mol
LogP2.12
Rot. Bonds6

About 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide

1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide (PubChem CID 118726887) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide
PubChem CID118726887
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide
SMILESCCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H20N4O2/c1-3-7-13-15(16(17(18)23)21(2)20-13)19-14(22)11-10-12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3,(H2,18,23)(H,19,22)/b11-10+
InChIKeyVAXHZCKTCQGTNZ-ZHACJKMWSA-N
XLogP2.12
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide (CID 118726887) is 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide is CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide?
The InChIKey is VAXHZCKTCQGTNZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-7-13-15(16(17(18)23)21(2)20-13)19-14(22)11-10-12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3,(H2,18,23)(H,19,22)/b11-10+.
What are the key properties of 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide?
1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 118726887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).