(Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide

C21H17N5O2S — CID 135912415

IUPAC(Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccccc2)n1
InChIInChI=1S/C21H17N5O2S/c1-14-12-20(28)24-21(22-14)26-18(13-16(25-26)17-8-5-11-29-17)23-19(27)10-9-15-6-3-2-4-7-15/h2-13H,1H3,(H,23,27)(H,22,24,28)/b10-9-
InChIKeyHDUGHAOGUWPXAK-KTKRTIGZSA-N
MW403.47 g/mol
LogP3.64
Rot. Bonds5

About (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide

(Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 135912415) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
PubChem CID135912415
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name(Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccccc2)n1
InChIInChI=1S/C21H17N5O2S/c1-14-12-20(28)24-21(22-14)26-18(13-16(25-26)17-8-5-11-29-17)23-19(27)10-9-15-6-3-2-4-7-15/h2-13H,1H3,(H,23,27)(H,22,24,28)/b10-9-
InChIKeyHDUGHAOGUWPXAK-KTKRTIGZSA-N
XLogP3.64
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide (CID 135912415) is (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide is Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccccc2)n1.
What is the InChIKey of (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is HDUGHAOGUWPXAK-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-14-12-20(28)24-21(22-14)26-18(13-16(25-26)17-8-5-11-29-17)23-19(27)10-9-15-6-3-2-4-7-15/h2-13H,1H3,(H,23,27)(H,22,24,28)/b10-9-.
What are the key properties of (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
(Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 403.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135912415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).