(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C13H17N5O — CID 844533

IUPAC(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)cc1CNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C13H17N5O/c1-10-12(9-18(3)16-10)7-14-13(19)5-4-11-6-15-17(2)8-11/h4-6,8-9H,7H2,1-3H3,(H,14,19)/b5-4+
InChIKeyMSPBOSKFSPUGPZ-SNAWJCMRSA-N
MW259.31 g/mol
LogP0.79
Rot. Bonds4

About (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 844533) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID844533
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)cc1CNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C13H17N5O/c1-10-12(9-18(3)16-10)7-14-13(19)5-4-11-6-15-17(2)8-11/h4-6,8-9H,7H2,1-3H3,(H,14,19)/b5-4+
InChIKeyMSPBOSKFSPUGPZ-SNAWJCMRSA-N
XLogP0.79
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)acrylamide
CID 840773
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)acrylamide
CID 1235959
N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylamide
CID 844536
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylamide
CID 844508
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-4-yl)acrylamide
CID 844505
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylamide
CID 844788
3-(1-ethyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acrylamide
CID 1235974
3-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acrylamide
CID 844487
US11026923, Example 61
CID 155773343
US11026923, Example 66
CID 155773345
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 844492
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide
CID 844497

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 844533) is (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)cc1CNC(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is MSPBOSKFSPUGPZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10-12(9-18(3)16-10)7-14-13(19)5-4-11-6-15-17(2)8-11/h4-6,8-9H,7H2,1-3H3,(H,14,19)/b5-4+.
What are the key properties of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 259.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 844533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).