(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide

C21H25N7O — CID 56532355

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C21H25N7O/c1-15-18(16(2)28(26-15)17-9-5-3-6-10-17)11-12-19(29)22-20-23-21(25-24-20)27-13-7-4-8-14-27/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H2,22,23,24,25,29)/b12-11+
InChIKeyLQOAMCLKLBMCMF-VAWYXSNFSA-N
MW391.48 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide (PubChem CID 56532355) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide
PubChem CID56532355
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C21H25N7O/c1-15-18(16(2)28(26-15)17-9-5-3-6-10-17)11-12-19(29)22-20-23-21(25-24-20)27-13-7-4-8-14-27/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H2,22,23,24,25,29)/b12-11+
InChIKeyLQOAMCLKLBMCMF-VAWYXSNFSA-N
XLogP3.25
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
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(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 26956006
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 55727022
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
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3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
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CID 26359677
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide (CID 56532355) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1nc(N2CCCCC2)n[nH]1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide?
The InChIKey is LQOAMCLKLBMCMF-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25N7O/c1-15-18(16(2)28(26-15)17-9-5-3-6-10-17)11-12-19(29)22-20-23-21(25-24-20)27-13-7-4-8-14-27/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H2,22,23,24,25,29)/b12-11+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide has a molecular weight of 391.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide is sourced from PubChem (CID 56532355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).