N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide

C18H23BrN4O3S — CID 112845525

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)N1CCCC1)Nc1ccnn1Cc1cccc(Br)c1
InChIInChI=1S/C18H23BrN4O3S/c19-16-6-3-5-15(13-16)14-23-17(8-9-20-23)21-18(24)7-4-12-27(25,26)22-10-1-2-11-22/h3,5-6,8-9,13H,1-2,4,7,10-12,14H2,(H,21,24)
InChIKeyNNMCQALWDNBXNR-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.84
Rot. Bonds8

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide (PubChem CID 112845525) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide
PubChem CID112845525
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)N1CCCC1)Nc1ccnn1Cc1cccc(Br)c1
InChIInChI=1S/C18H23BrN4O3S/c19-16-6-3-5-15(13-16)14-23-17(8-9-20-23)21-18(24)7-4-12-27(25,26)22-10-1-2-11-22/h3,5-6,8-9,13H,1-2,4,7,10-12,14H2,(H,21,24)
InChIKeyNNMCQALWDNBXNR-UHFFFAOYSA-N
XLogP2.84
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide (CID 112845525) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide is O=C(CCCS(=O)(=O)N1CCCC1)Nc1ccnn1Cc1cccc(Br)c1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide?
The InChIKey is NNMCQALWDNBXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c19-16-6-3-5-15(13-16)14-23-17(8-9-20-23)21-18(24)7-4-12-27(25,26)22-10-1-2-11-22/h3,5-6,8-9,13H,1-2,4,7,10-12,14H2,(H,21,24).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide has a molecular weight of 455.38 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide is sourced from PubChem (CID 112845525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).