tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate

C30H34FN5O2 — CID 69361303

IUPACtert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate
SMILESCN1CCN(Cc2cnn(-c3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C30H34FN5O2/c1-30(2,3)38-29(37)35-15-7-10-27(35)22-11-13-24(14-12-22)36-28(25-8-5-6-9-26(25)31)23(20-32-36)21-34-18-16-33(4)17-19-34/h5-15,20H,16-19,21H2,1-4H3
InChIKeyGLYQFOWNNZQGRF-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate

tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate (PubChem CID 69361303) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate
PubChem CID69361303
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Nametert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate
SMILESCN1CCN(Cc2cnn(-c3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C30H34FN5O2/c1-30(2,3)38-29(37)35-15-7-10-27(35)22-11-13-24(14-12-22)36-28(25-8-5-6-9-26(25)31)23(20-32-36)21-34-18-16-33(4)17-19-34/h5-15,20H,16-19,21H2,1-4H3
InChIKeyGLYQFOWNNZQGRF-UHFFFAOYSA-N
XLogP5.68
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methyl-methylamino]acetate
CID 142678073
5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile
CID 69360918
1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 69361882
ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate
CID 142677891
[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 142677987
1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 69361491
2-[1-[4-(4-fluorophenyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-5-yl]pyrazine
CID 142677935
[2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate
CID 91257755
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
CID 22027825
4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane
CID 142949271
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate (CID 69361303) is tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate is CN1CCN(Cc2cnn(-c3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)c2-c2ccccc2F)CC1.
What is the InChIKey of tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate?
The InChIKey is GLYQFOWNNZQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-30(2,3)38-29(37)35-15-7-10-27(35)22-11-13-24(14-12-22)36-28(25-8-5-6-9-26(25)31)23(20-32-36)21-34-18-16-33(4)17-19-34/h5-15,20H,16-19,21H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 69361303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).