4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide

C17H18ClN3O4 — CID 2102670

IUPAC4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C17H18ClN3O4/c1-8-14(10(3)22)9(2)19-15(8)17(24)21-20-16(23)12-7-11(18)5-6-13(12)25-4/h5-7,19H,1-4H3,(H,20,23)(H,21,24)
InChIKeySXTAYRRJKUBEPC-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.57
Rot. Bonds4

About 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide

4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (PubChem CID 2102670) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
PubChem CID2102670
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C17H18ClN3O4/c1-8-14(10(3)22)9(2)19-15(8)17(24)21-20-16(23)12-7-11(18)5-6-13(12)25-4/h5-7,19H,1-4H3,(H,20,23)(H,21,24)
InChIKeySXTAYRRJKUBEPC-UHFFFAOYSA-N
XLogP2.57
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (CID 2102670) is 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The InChIKey is SXTAYRRJKUBEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-8-14(10(3)22)9(2)19-15(8)17(24)21-20-16(23)12-7-11(18)5-6-13(12)25-4/h5-7,19H,1-4H3,(H,20,23)(H,21,24).
What are the key properties of 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide has a molecular weight of 363.80 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 2102670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).