4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

C18H13Cl2FN4O3 — CID 118958999

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(C2COC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C18H13Cl2FN4O3/c19-12-1-2-13(20)16(21)15(12)17(26)9-3-14(22-4-9)18(27)24-10-5-23-25(6-10)11-7-28-8-11/h1-6,11,22H,7-8H2,(H,24,27)
InChIKeyMTLSTPDIYBNTMX-UHFFFAOYSA-N
MW423.23 g/mol
LogP3.71
Rot. Bonds5

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 118958999) has the molecular formula C18H13Cl2FN4O3 and a molecular weight of 423.23 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID118958999
Molecular FormulaC18H13Cl2FN4O3
Molecular Weight423.23 g/mol
Exact Mass422.03
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(C2COC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C18H13Cl2FN4O3/c19-12-1-2-13(20)16(21)15(12)17(26)9-3-14(22-4-9)18(27)24-10-5-23-25(6-10)11-7-28-8-11/h1-6,11,22H,7-8H2,(H,24,27)
InChIKeyMTLSTPDIYBNTMX-UHFFFAOYSA-N
XLogP3.71
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (CID 118958999) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is O=C(Nc1cnn(C2COC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is MTLSTPDIYBNTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O3/c19-12-1-2-13(20)16(21)15(12)17(26)9-3-14(22-4-9)18(27)24-10-5-23-25(6-10)11-7-28-8-11/h1-6,11,22H,7-8H2,(H,24,27).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 423.23 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118958999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).