4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide

C14H11Cl2N3O2 — CID 60804249

IUPAC4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(C#CCCO)n1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H11Cl2N3O2/c15-10-8-11(18-13(10)16)14(21)19-12-6-3-5-9(17-12)4-1-2-7-20/h3,5-6,8,18,20H,2,7H2,(H,17,19,21)
InChIKeyCRXAZKYDQSNLLQ-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.70
Rot. Bonds3

About 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 60804249) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID60804249
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(C#CCCO)n1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H11Cl2N3O2/c15-10-8-11(18-13(10)16)14(21)19-12-6-3-5-9(17-12)4-1-2-7-20/h3,5-6,8,18,20H,2,7H2,(H,17,19,21)
InChIKeyCRXAZKYDQSNLLQ-UHFFFAOYSA-N
XLogP2.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]furan-2-carboxamide
CID 60804070
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrazole-3-carboxamide
CID 103121241
1-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-propan-2-ylurea
CID 60812722
5-chloro-2-hydroxy-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 60803839
1-cyclopropyl-3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]urea
CID 62699691
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]azepane-1-carboxamide
CID 79157673
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]piperidine-1-carboxamide
CID 79155648
3-chloro-4-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 82876344
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylcyclohexane-1-carboxamide
CID 106828195
5-chloro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]thiophene-2-carboxamide
CID 62276510
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
CID 83137597
N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803750

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (CID 60804249) is 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is O=C(Nc1cccc(C#CCCO)n1)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is CRXAZKYDQSNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2/c15-10-8-11(18-13(10)16)14(21)19-12-6-3-5-9(17-12)4-1-2-7-20/h3,5-6,8,18,20H,2,7H2,(H,17,19,21).
What are the key properties of 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 324.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60804249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).