N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide

C21H21FN4O — CID 91888063

IUPACN-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1
InChIInChI=1S/C21H21FN4O/c1-14-2-4-16(5-3-14)21(27)23-18-10-11-26(13-18)20-12-19(24-25-20)15-6-8-17(22)9-7-15/h2-9,12,18H,10-11,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyMBAUEMYKKZQGTI-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.53
Rot. Bonds4

About N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide

N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide (PubChem CID 91888063) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide
PubChem CID91888063
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1
InChIInChI=1S/C21H21FN4O/c1-14-2-4-16(5-3-14)21(27)23-18-10-11-26(13-18)20-12-19(24-25-20)15-6-8-17(22)9-7-15/h2-9,12,18H,10-11,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyMBAUEMYKKZQGTI-UHFFFAOYSA-N
XLogP3.53
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide (CID 91888063) is N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1.
What is the InChIKey of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide?
The InChIKey is MBAUEMYKKZQGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14-2-4-16(5-3-14)21(27)23-18-10-11-26(13-18)20-12-19(24-25-20)15-6-8-17(22)9-7-15/h2-9,12,18H,10-11,13H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide?
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide has a molecular weight of 364.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 91888063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).