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

C19H15Cl2FN4O3 — CID 118958984

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(C2CCOC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C19H15Cl2FN4O3/c20-13-1-2-14(21)17(22)16(13)18(27)10-5-15(23-6-10)19(28)25-11-7-24-26(8-11)12-3-4-29-9-12/h1-2,5-8,12,23H,3-4,9H2,(H,25,28)
InChIKeyGLFUNGMOOFCBSI-UHFFFAOYSA-N
MW437.26 g/mol
LogP4.10
Rot. Bonds5

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

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 118958984) has the molecular formula C19H15Cl2FN4O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID118958984
Molecular FormulaC19H15Cl2FN4O3
Molecular Weight437.26 g/mol
Exact Mass436.05
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(C2CCOC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C19H15Cl2FN4O3/c20-13-1-2-14(21)17(22)16(13)18(27)10-5-15(23-6-10)19(28)25-11-7-24-26(8-11)12-3-4-29-9-12/h1-2,5-8,12,23H,3-4,9H2,(H,25,28)
InChIKeyGLFUNGMOOFCBSI-UHFFFAOYSA-N
XLogP4.10
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 54.10
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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Related Compounds

Erk5-IN-4
CID 118959090
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrrole-2-carboxamide
CID 135523955
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958989
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118959064
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610428
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610638
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610693
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 118959016
4-(4-fluorophenyl)-N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 72719621
4-(2-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118958962
4-(2,6-difluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118958966
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958999

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (CID 118958984) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is O=C(Nc1cnn(C2CCOC2)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-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is GLFUNGMOOFCBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O3/c20-13-1-2-14(21)17(22)16(13)18(27)10-5-15(23-6-10)19(28)25-11-7-24-26(8-11)12-3-4-29-9-12/h1-2,5-8,12,23H,3-4,9H2,(H,25,28).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 437.26 g/mol, XLogP of 4.10, 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-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118958984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).