4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide

C19H13ClN6O5 — CID 136606178

IUPAC4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H13ClN6O5/c1-10-7-17(27)23-19(21-10)25-16(9-13(24-25)15-3-2-6-31-15)22-18(28)11-4-5-12(20)14(8-11)26(29)30/h2-9H,1H3,(H,22,28)(H,21,23,27)
InChIKeyYMDKWPLPNWSJPT-UHFFFAOYSA-N
MW440.80 g/mol
LogP3.34
Rot. Bonds5

About 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide

4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide (PubChem CID 136606178) has the molecular formula C19H13ClN6O5 and a molecular weight of 440.80 g/mol. Its IUPAC name is 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide
PubChem CID136606178
Molecular FormulaC19H13ClN6O5
Molecular Weight440.80 g/mol
Exact Mass440.06
IUPAC Name4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H13ClN6O5/c1-10-7-17(27)23-19(21-10)25-16(9-13(24-25)15-3-2-6-31-15)22-18(28)11-4-5-12(20)14(8-11)26(29)30/h2-9H,1H3,(H,22,28)(H,21,23,27)
InChIKeyYMDKWPLPNWSJPT-UHFFFAOYSA-N
XLogP3.34
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4-methoxybenzamide
CID 136606146
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 136606222
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-dimethoxybenzamide
CID 136606153
5-(furan-2-yl)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole-3-carboxamide
CID 135879855
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide
CID 136606179
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
CID 136606181
(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 136606224
3-chloro-N-[3-(furan-2-yl)-1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-5-yl]benzamide
CID 136606433
2-(4-chlorophenoxy)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-methylpropanamide
CID 136606191
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 86261834
4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide
CID 136605198
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide (CID 136606178) is 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide is Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide?
The InChIKey is YMDKWPLPNWSJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O5/c1-10-7-17(27)23-19(21-10)25-16(9-13(24-25)15-3-2-6-31-15)22-18(28)11-4-5-12(20)14(8-11)26(29)30/h2-9H,1H3,(H,22,28)(H,21,23,27).
What are the key properties of 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide?
4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide has a molecular weight of 440.80 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 136606178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).