2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone

C29H33FIN5O3 — CID 70967660

IUPAC2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(CF)c(-c4ccccc4)c3C)CC2)c(C(=O)N2CCCC2)cc1I
InChIInChI=1S/C29H33FIN5O3/c1-20-28(21-8-4-3-5-9-21)24(18-30)32-36(20)19-27(37)34-14-12-33(13-15-34)25-17-26(39-2)23(31)16-22(25)29(38)35-10-6-7-11-35/h3-5,8-9,16-17H,6-7,10-15,18-19H2,1-2H3
InChIKeyRSDLHUFTEAJCQP-UHFFFAOYSA-N
MW645.52 g/mol
LogP4.53
Rot. Bonds7

About 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone

2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 70967660) has the molecular formula C29H33FIN5O3 and a molecular weight of 645.52 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
PubChem CID70967660
Molecular FormulaC29H33FIN5O3
Molecular Weight645.52 g/mol
Exact Mass645.16
IUPAC Name2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(CF)c(-c4ccccc4)c3C)CC2)c(C(=O)N2CCCC2)cc1I
InChIInChI=1S/C29H33FIN5O3/c1-20-28(21-8-4-3-5-9-21)24(18-30)32-36(20)19-27(37)34-14-12-33(13-15-34)25-17-26(39-2)23(31)16-22(25)29(38)35-10-6-7-11-35/h3-5,8-9,16-17H,6-7,10-15,18-19H2,1-2H3
InChIKeyRSDLHUFTEAJCQP-UHFFFAOYSA-N
XLogP4.53
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone (CID 70967660) is 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(CF)c(-c4ccccc4)c3C)CC2)c(C(=O)N2CCCC2)cc1I.
What is the InChIKey of 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is RSDLHUFTEAJCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FIN5O3/c1-20-28(21-8-4-3-5-9-21)24(18-30)32-36(20)19-27(37)34-14-12-33(13-15-34)25-17-26(39-2)23(31)16-22(25)29(38)35-10-6-7-11-35/h3-5,8-9,16-17H,6-7,10-15,18-19H2,1-2H3.
What are the key properties of 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 645.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)-5-methyl-4-phenylpyrazol-1-yl]-1-[4-[4-iodo-5-methoxy-2-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70967660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).