N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide

C16H18FN5O2 — CID 97213361

IUPACN-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)cn1
InChIInChI=1S/C16H18FN5O2/c1-21-9-12(8-20-21)16(24)19-7-11-2-3-14(13(17)6-11)22-5-4-18-15(23)10-22/h2-3,6,8-9H,4-5,7,10H2,1H3,(H,18,23)(H,19,24)
InChIKeyUJEHYHNQROQOSG-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.43
Rot. Bonds4

About N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide

N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 97213361) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID97213361
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC NameN-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)cn1
InChIInChI=1S/C16H18FN5O2/c1-21-9-12(8-20-21)16(24)19-7-11-2-3-14(13(17)6-11)22-5-4-18-15(23)10-22/h2-3,6,8-9H,4-5,7,10H2,1H3,(H,18,23)(H,19,24)
InChIKeyUJEHYHNQROQOSG-UHFFFAOYSA-N
XLogP0.43
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide (CID 97213361) is N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)cn1.
What is the InChIKey of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is UJEHYHNQROQOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-21-9-12(8-20-21)16(24)19-7-11-2-3-14(13(17)6-11)22-5-4-18-15(23)10-22/h2-3,6,8-9H,4-5,7,10H2,1H3,(H,18,23)(H,19,24).
What are the key properties of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97213361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).