4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole

C14H15IN4O2 — CID 133280914

IUPAC4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CCCN2c2ccc(I)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H15IN4O2/c1-17-9-10(8-16-17)12-3-2-6-18(12)13-5-4-11(15)7-14(13)19(20)21/h4-5,7-9,12H,2-3,6H2,1H3
InChIKeyYIWFPUKFAFMDMU-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.27
Rot. Bonds3

About 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole

4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole (PubChem CID 133280914) has the molecular formula C14H15IN4O2 and a molecular weight of 398.20 g/mol. Its IUPAC name is 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
PubChem CID133280914
Molecular FormulaC14H15IN4O2
Molecular Weight398.20 g/mol
Exact Mass398.02
IUPAC Name4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CCCN2c2ccc(I)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H15IN4O2/c1-17-9-10(8-16-17)12-3-2-6-18(12)13-5-4-11(15)7-14(13)19(20)21/h4-5,7-9,12H,2-3,6H2,1H3
InChIKeyYIWFPUKFAFMDMU-UHFFFAOYSA-N
XLogP3.27
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133378926
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
4-(4-chloro-2-nitrophenyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
CID 126827355
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 99698166
3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 60699203
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
4-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)piperidine
CID 133279989
3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
CID 18100802
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-5-piperidin-1-ylsulfonylpyridine
CID 133281033

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
The IUPAC name of 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole (CID 133280914) is 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
The canonical SMILES for 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole is Cn1cc(C2CCCN2c2ccc(I)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
The InChIKey is YIWFPUKFAFMDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O2/c1-17-9-10(8-16-17)12-3-2-6-18(12)13-5-4-11(15)7-14(13)19(20)21/h4-5,7-9,12H,2-3,6H2,1H3.
What are the key properties of 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole has a molecular weight of 398.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole is sourced from PubChem (CID 133280914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).