2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide

C18H21N5O — CID 136510272

IUPAC2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide
SMILESCCn1nccc1-c1c[nH]c(-c2ccc(N)c(C(=O)N(C)C)c2)c1
InChIInChI=1S/C18H21N5O/c1-4-23-17(7-8-21-23)13-10-16(20-11-13)12-5-6-15(19)14(9-12)18(24)22(2)3/h5-11,20H,4,19H2,1-3H3
InChIKeyCESGGSCPRZCXQR-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.85
Rot. Bonds4

About 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide

2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide (PubChem CID 136510272) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide
PubChem CID136510272
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide
SMILESCCn1nccc1-c1c[nH]c(-c2ccc(N)c(C(=O)N(C)C)c2)c1
InChIInChI=1S/C18H21N5O/c1-4-23-17(7-8-21-23)13-10-16(20-11-13)12-5-6-15(19)14(9-12)18(24)22(2)3/h5-11,20H,4,19H2,1-3H3
InChIKeyCESGGSCPRZCXQR-UHFFFAOYSA-N
XLogP2.85
TPSA79.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide (CID 136510272) is 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide is CCn1nccc1-c1c[nH]c(-c2ccc(N)c(C(=O)N(C)C)c2)c1.
What is the InChIKey of 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide?
The InChIKey is CESGGSCPRZCXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-4-23-17(7-8-21-23)13-10-16(20-11-13)12-5-6-15(19)14(9-12)18(24)22(2)3/h5-11,20H,4,19H2,1-3H3.
What are the key properties of 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide?
2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide has a molecular weight of 323.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(2-ethylpyrazol-3-yl)-1H-pyrrol-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 136510272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).