N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide

C20H12ClFN4O5 — CID 2970911

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C20H12ClFN4O5/c21-15-2-1-3-16(22)14(15)10-25-7-6-18(24-25)23-19(27)13-9-11-8-12(26(29)30)4-5-17(11)31-20(13)28/h1-9H,10H2,(H,23,24,27)
InChIKeyKKUTUOZPINQQMG-UHFFFAOYSA-N
MW442.79 g/mol
LogP3.99
Rot. Bonds5

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 2970911) has the molecular formula C20H12ClFN4O5 and a molecular weight of 442.79 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide
PubChem CID2970911
Molecular FormulaC20H12ClFN4O5
Molecular Weight442.79 g/mol
Exact Mass442.05
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C20H12ClFN4O5/c21-15-2-1-3-16(22)14(15)10-25-7-6-18(24-25)23-19(27)13-9-11-8-12(26(29)30)4-5-17(11)31-20(13)28/h1-9H,10H2,(H,23,24,27)
InChIKeyKKUTUOZPINQQMG-UHFFFAOYSA-N
XLogP3.99
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide (CID 2970911) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide is O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is KKUTUOZPINQQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O5/c21-15-2-1-3-16(22)14(15)10-25-7-6-18(24-25)23-19(27)13-9-11-8-12(26(29)30)4-5-17(11)31-20(13)28/h1-9H,10H2,(H,23,24,27).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 442.79 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2970911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).