1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane

C20H27N5O4S — CID 86888194

IUPAC1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
SMILESCn1cc(C2CCCN2c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C20H27N5O4S/c1-22-15-16(14-21-22)18-7-6-12-24(18)19-9-8-17(13-20(19)25(26)27)30(28,29)23-10-4-2-3-5-11-23/h8-9,13-15,18H,2-7,10-12H2,1H3
InChIKeyBURBQOOUOJOIRI-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.23
Rot. Bonds5

About 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane

1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane (PubChem CID 86888194) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
PubChem CID86888194
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
SMILESCn1cc(C2CCCN2c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C20H27N5O4S/c1-22-15-16(14-21-22)18-7-6-12-24(18)19-9-8-17(13-20(19)25(26)27)30(28,29)23-10-4-2-3-5-11-23/h8-9,13-15,18H,2-7,10-12H2,1H3
InChIKeyBURBQOOUOJOIRI-UHFFFAOYSA-N
XLogP3.23
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-5-piperidin-1-ylsulfonylpyridine
CID 133281033
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 43001051
4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133378926
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
CID 133330013
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 40943313
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane?
The IUPAC name of 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane (CID 86888194) is 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane?
The canonical SMILES for 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane is Cn1cc(C2CCCN2c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane?
The InChIKey is BURBQOOUOJOIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-22-15-16(14-21-22)18-7-6-12-24(18)19-9-8-17(13-20(19)25(26)27)30(28,29)23-10-4-2-3-5-11-23/h8-9,13-15,18H,2-7,10-12H2,1H3.
What are the key properties of 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane?
1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane has a molecular weight of 433.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane is sourced from PubChem (CID 86888194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).